cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/quqgcqvelvofjg-uhfffaoysa-l.1
title: [Fe(TMG2n)Cl2]
title: InChI=1S/C20H30N6.2ClH.Fe/c1-23(2)19(24(3)4)21-16-13-9-11-15-12-10-14-17(18(15)16)22-20(25(5)6)26(7)8;;;/h9-14H,1-8H3;2*1H;/q;;;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C20H30N6.2ClH.Fe/c1-23(2)19(24(3)4)21-16-13-9-11-15-12-10-14-17(18(15)16)22-20(25(5)6)26(7)8;;;/h9-14H,1-8H3;2*1H;/q;;;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: CN(C(=Nc1cccc2c1c(ccc2)N=C(N(C)C)N(C)C)N(C)C)C.Cl[Fe]Cl, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-35279 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction) CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/quqgcqvelvofjg-uhfffaoysa-l/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C20H30N6.2ClH.Fe/c1-23(2)19(24(3)4)21-16-13-9-11-15-12-10-14-17(18(15)16)22-20(25(5)6)26(7)8;;;/h9-14H,1-8H3;2*1H;/q;;;+2/p-2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HR-MS (ESI+, MeCN), m/z (%): isotopic distribution calculated for [C20H30Cl2FeN6]+ [M]+: 478.12997 (6) [C20H3035Cl254FeN6]+, 479.13332 (1) [C1913CH3035Cl254FeN6]+, 480.12529 (100) [C20H3035Cl2FeN6]+, 481.12865 (22) [C1913CH3035Cl2FeN6]+, 482.12234 (64) [C20H3035Cl37ClFeN6]+, 483.12570 (14) [C1913CH3035Cl37ClFeN6]+, 484.11939 (10) [C20H3037Cl2FeN6]+, 485.12275 (2) [C1913CH3037Cl2FeN6]+, 486.12610 (&lt;1) [C1813C2H3037Cl2FeN6]+; found: 478.13097 (6), 479.13409 (1), 480.12639 (100), 481.12914 (25), 482.12358 (63), 483.12621 (16), 484.12130 (11), 485.12349 (2), 486.12586 (&lt;1).
DOI: 10.14272/cmakkiuqdsnucp-uhfffaoysa-l.1
title: [Fe(TMG2e)Cl2]
title: InChI=1S/C12H28N6.2ClH.Fe/c1-15(2)11(16(3)4)13-9-10-14-12(17(5)6)18(7)8;;;/h9-10H2,1-8H3;2*1H;/q;;;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C12H28N6.2ClH.Fe/c1-15(2)11(16(3)4)13-9-10-14-12(17(5)6)18(7)8;;;/h9-10H2,1-8H3;2*1H;/q;;;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: CN(C(=NCCN=C(N(C)C)N(C)C)N(C)C)C.Cl[Fe]Cl, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-35285 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0001075 | elemental analysis (EA) CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/cmakkiuqdsnucp-uhfffaoysa-l/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C12H28N6.2ClH.Fe/c1-15(2)11(16(3)4)13-9-10-14-12(17(5)6)18(7)8;;;/h9-10H2,1-8H3;2*1H;/q;;;+2/p-2

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) HR-MS (APCI+, MeCN), m/z (%): isotopic distribution calculated for [C12H28Cl2FeN6]+ [M]+: 380.11432 (6) [C12H2835Cl2N654Fe]+, 382.10964 (100) [C12H2835Cl2FeN6]+, 383.11300 (13) [C1113CH2835Cl2FeN6]+, 384.10670 (64) [C12H2835Cl37ClFeN6]+, 385.11005 (8) [C1113CH2835Cl37ClFeN6]+, 386.10374 (10) [C12H2837Cl2FeN6]+, 387.10710 (1) [C1113CH2837Cl2FeN6]+; found: 382.10950 (100), 384.10689 (57).
DOI: 10.14272/cmakkiuqdsnucp-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C12H28N6.2ClH.Fe/c1-15(2)11(16(3)4)13-9-10-14-12(17(5)6)18(7)8;;;/h9-10H2,1-8H3;2*1H;/q;;;+2/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/cmakkiuqdsnucp-uhfffaoysa-l/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C12H28N6.2ClH.Fe/c1-15(2)11(16(3)4)13-9-10-14-12(17(5)6)18(7)8;;;/h9-10H2,1-8H3;2*1H;/q;;;+2/p-2

description: dataset for elemental analysis (EA) EA (C12H28Cl2FeN6): Calculated C 37.62%; H 7.37%; N 21.93%. Found C 37.53%; H 7.22%; N 22.10%.
DOI: 10.14272/cmakkiuqdsnucp-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C12H28N6.2ClH.Fe/c1-15(2)11(16(3)4)13-9-10-14-12(17(5)6)18(7)8;;;/h9-10H2,1-8H3;2*1H;/q;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3003 (vw), 2983 (vw), 2943 (w), 2893 (w), 2851 (w), 2822 (w), 2804 (vw), 1554 (vs), 1521 (vs), 1476 (m), 1462 (w), 1442 (w), 1424 (s), 1415 (m), 1408 (m), 1389 (vs), 1342 (m), 1326 (w), 1240 (m), 1210 (w), 1151 (s), 1123 (w), 1109 (w), 1079 (w), 1068 (s), 1043 (s), 1017 (w), 914 (w), 894 (s), 776 (w), 765 (s), 735 (w), 595 (w), 583 (vw), 578 (w), 553 (w), 500 (w), 493 (w), 489 (vw), 438 (vw), 432 (vw) cm–1.
DOI: 10.14272/ocirwsbutvsusz-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C13H30N6.2ClH.Fe/c1-16(2)12(17(3)4)14-10-9-11-15-13(18(5)6)19(7)8;;;/h9-11H2,1-8H3;2*1H;/q;;;+2/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/ocirwsbutvsusz-uhfffaoysa-l/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C13H30N6.2ClH.Fe/c1-16(2)12(17(3)4)14-10-9-11-15-13(18(5)6)19(7)8;;;/h9-11H2,1-8H3;2*1H;/q;;;+2/p-2

description: dataset for elemental analysis (EA) EA (C13H30Cl2FeN6): Calculated C 39.31%; H 7.61%; N 21.16%. Found C 39.29%; H 7.29%; N 21.49%.
DOI: 10.14272/ocirwsbutvsusz-uhfffaoysa-l/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C13H30N6.2ClH.Fe/c1-16(2)12(17(3)4)14-10-9-11-15-13(18(5)6)19(7)8;;;/h9-11H2,1-8H3;2*1H;/q;;;+2/p-2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HR-MS (ESI+, MeCN), m/z (%): calculated for [C13H30Cl2FeN6]+ [M]+: 396.12529, not found; found: 271.26151 (100) [C13H31N6]+ [M-2Cl-Fe+H]+, 307.23680 (6) [C13H32ClN6]+ [M-Cl-Fe+2H]+.
DOI: 10.14272/ocirwsbutvsusz-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C13H30N6.2ClH.Fe/c1-16(2)12(17(3)4)14-10-9-11-15-13(18(5)6)19(7)8;;;/h9-11H2,1-8H3;2*1H;/q;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3003 (vw), 2926 (w), 2911 (w), 2894 (w), 2856 (w), 1613 (vw), 1545 (vs), 1532 (vs), 1477 (vw), 1465 (vw), 1440 (vw), 1421 (m), 1404 (vw), 1393 (s), 1360 (w), 1354 (w), 1342 (w), 1236 (w), 1195 (vw), 1167 (w), 1160 (w), 1151 (w), 1145 (w), 1120 (vw), 1100 (vw), 1083 (w), 1074 (vw), 1067 (vw), 1058 (vw), 1034 (m), 939 (m), 915 (w), 901 (vw), 834 (w), 774 (s), 765 (w), 724 (vw), 715 (vw), 576 (w), 525 (vw), 506 (w) cm–1.
DOI: 10.14272/ocirwsbutvsusz-uhfffaoysa-l.1
title: [Fe(TMG2p)Cl2]
title: InChI=1S/C13H30N6.2ClH.Fe/c1-16(2)12(17(3)4)14-10-9-11-15-13(18(5)6)19(7)8;;;/h9-11H2,1-8H3;2*1H;/q;;;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C13H30N6.2ClH.Fe/c1-16(2)12(17(3)4)14-10-9-11-15-13(18(5)6)19(7)8;;;/h9-11H2,1-8H3;2*1H;/q;;;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: CN(C(=NCCCN=C(N(C)C)N(C)C)N(C)C)C.Cl[Fe]Cl, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-35291 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) CHMO:0001075 | elemental analysis (EA) CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction) CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/sugftnyfkcusrx-uhfffaoysa-l/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C12H20N4.2ClH.Fe/c1-15(2)12(16(3)4)14-10-8-11-7-5-6-9-13-11;;;/h5-7,9H,8,10H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) MS (APCI+, MeOH), m/z (%): isotopic distribution calculated for [C12H20Cl2FeN4]+ [M]+: 344.04557 (6) [C12H2035Cl254FeN4]+, 345.04892 (&lt;1) [C1113CH2035Cl254FeN4]+, 346.04090 (100) [C12H2035Cl2FeN4]+, 347.04425 (13) [C1113CH2035Cl2FeN4]+, 348.03795 (64) [C12H2035Cl37ClFeN4]+, 349.04130 (8) [C1113CH2035Cl37ClFeN4]+, 350.03500 (10) [C12H2037Cl2FeN4]+, 351.03835 (1) [C1113CH2037Cl2FeN4]+; found: 346.04117 (100), 347.04587 (23), 348.03838 (63), 349.04296 (14), 350.03576 (7).
DOI: 10.14272/sugftnyfkcusrx-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C12H20N4.2ClH.Fe/c1-15(2)12(16(3)4)14-10-8-11-7-5-6-9-13-11;;;/h5-7,9H,8,10H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3061 (vw), 3010 (vw), 2927 (w), 2900 (w), 2875 (w), 2845 (w), 2806 (vw), 1603 (w), 1537 (vs), 1485 (m), 1480 (m), 1459 (w), 1452 (w), 1442 (s), 1423 (s), 1416 (w), 1405 (s), 1395 (vs), 1360 (w), 1345 (s), 1305 (w), 1258 (w), 1238 (w), 1230 (w), 1219 (w), 1161 (m), 1143 (m), 1115 (w), 1110 (w), 1073 (w), 1062 (w), 1054 (w), 1027 (w), 1017 (vw), 984 (m), 969 (w), 907 (w), 876 (w), 797 (w), 781 (vs), 765 (s), 748 (w), 716 (w), 646 (w), 590 (w), 581 (w), 511 (m), 458 (m), 417 (w) cm–1.
DOI: 10.14272/sugftnyfkcusrx-uhfffaoysa-l.1
title: [Fe(TMGepy)Cl2]
title: InChI=1S/C12H20N4.2ClH.Fe/c1-15(2)12(16(3)4)14-10-8-11-7-5-6-9-13-11;;;/h5-7,9H,8,10H2,1-4H3;2*1H;/q;;;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C12H20N4.2ClH.Fe/c1-15(2)12(16(3)4)14-10-8-11-7-5-6-9-13-11;;;/h5-7,9H,8,10H2,1-4H3;2*1H;/q;;;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: CN(C(=NCCc1ccccn1)N(C)C)C.Cl[Fe]Cl, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-35303 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0001075 | elemental analysis (EA) CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction) CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/sugftnyfkcusrx-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C12H20N4.2ClH.Fe/c1-15(2)12(16(3)4)14-10-8-11-7-5-6-9-13-11;;;/h5-7,9H,8,10H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/sugftnyfkcusrx-uhfffaoysa-l/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C12H20N4.2ClH.Fe/c1-15(2)12(16(3)4)14-10-8-11-7-5-6-9-13-11;;;/h5-7,9H,8,10H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for elemental analysis (EA) EA (C12H20Cl2FeN4): Calculated C 41.53%; H 5.81%; N 16.14%. Found C 41.54%; H 6.05%; N 16.40%.
DOI: 10.14272/lgnuudhccjbfiw-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C16H24N6.2ClH.Fe/c1-19-9-10-20(2)15(19)17-13-7-5-6-8-14(13)18-16-21(3)11-12-22(16)4;;;/h5-8H,9-12H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/lgnuudhccjbfiw-uhfffaoysa-l/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C16H24N6.2ClH.Fe/c1-19-9-10-20(2)15(19)17-13-7-5-6-8-14(13)18-16-21(3)11-12-22(16)4;;;/h5-8H,9-12H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for elemental analysis (EA) EA (C16H24Cl2FeN6): Calculated C 44.99%; H 5.66%; N 19.67%. Found C 44.88%; H 5.63%; N 19.81%.
DOI: 10.14272/lgnuudhccjbfiw-uhfffaoysa-l.1
title: [Fe(DMEG2b)Cl2]
title: InChI=1S/C16H24N6.2ClH.Fe/c1-19-9-10-20(2)15(19)17-13-7-5-6-8-14(13)18-16-21(3)11-12-22(16)4;;;/h5-8H,9-12H2,1-4H3;2*1H;/q;;;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C16H24N6.2ClH.Fe/c1-19-9-10-20(2)15(19)17-13-7-5-6-8-14(13)18-16-21(3)11-12-22(16)4;;;/h5-8H,9-12H2,1-4H3;2*1H;/q;;;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: CN1CCN(C1=Nc1ccccc1N=C1N(C)CCN1C)C.Cl[Fe]Cl, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-35309 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0001075 | elemental analysis (EA) CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/lgnuudhccjbfiw-uhfffaoysa-l/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C16H24N6.2ClH.Fe/c1-19-9-10-20(2)15(19)17-13-7-5-6-8-14(13)18-16-21(3)11-12-22(16)4;;;/h5-8H,9-12H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) HR-MS (APCI+, MeCN/MeOH), m/z (%): isotopic distribution calculated for [C16H24Cl2FeN6]+ [M]+: 424.08302 (6) [C16H2435Cl2N654Fe]+, 425.08637 (1) [C1513CH2435Cl2N654Fe]+, 426.07834 (100) [C16H2435Cl2N6Fe]+, 427.08170 (17) [C1513CH2435Cl2N6Fe]+, 428.07539 (64) [C16H2435Cl37ClFeN6]+, 429.07875 (11) [C1513CH2435Cl37ClFeN6]+, 430.07244 (10) [C16H2437Cl2N6Fe]+, 431.07580 (2) [C1513CH2437Cl2N656Fe]+; found: 424.08303 (6), 426.07859 (100), 427.08201 (23), 428.07576 (61), 429.07910 (13), 430.07363 (10).
DOI: 10.14272/lgnuudhccjbfiw-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C16H24N6.2ClH.Fe/c1-19-9-10-20(2)15(19)17-13-7-5-6-8-14(13)18-16-21(3)11-12-22(16)4;;;/h5-8H,9-12H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2955 (w), 2928 (w), 2888 (w), 2870 (w), 1588 (m), 1547 (vs), 1528 (vs), 1479 (vs), 1461 (m), 1459 (m), 1450 (m), 1412 (vs), 1378 (vs), 1292 (s), 1281 (vs), 1235 (w), 1202 (vw), 1187 (vw), 1161 (vw), 1114 (w), 1079 (vw), 1036 (vs), 976 (m), 939 (vw), 887 (m), 856 (w), 811 (m), 761 (vs), 739 (vs), 705 (m), 663 (vw), 646 (w), 604 (w), 586 (w), 557 (m), 499 (w), 478 (w), 471 (w), 447 (vw), 428 (vw), 417 (vw) cm–1.
DOI: 10.14272/chwoiviiaoazdc-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C20H26N6.2ClH.Fe/c1-23-11-12-24(2)19(23)21-16-9-5-7-15-8-6-10-17(18(15)16)22-20-25(3)13-14-26(20)4;;;/h5-10H,11-14H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/chwoiviiaoazdc-uhfffaoysa-l.1
title: [Fe(DMEG2n)Cl2]
title: InChI=1S/C20H26N6.2ClH.Fe/c1-23-11-12-24(2)19(23)21-16-9-5-7-15-8-6-10-17(18(15)16)22-20-25(3)13-14-26(20)4;;;/h5-10H,11-14H2,1-4H3;2*1H;/q;;;+2/p-2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C20H26N6.2ClH.Fe/c1-23-11-12-24(2)19(23)21-16-9-5-7-15-8-6-10-17(18(15)16)22-20-25(3)13-14-26(20)4;;;/h5-10H,11-14H2,1-4H3;2*1H;/q;;;+2/p-2, and canonical SMILES descriptor[cheminf_000007]: CN1CCN(C1=Nc1cccc2c1c(ccc2)N=C1N(C)CCN1C)C.Cl[Fe]Cl, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-35315 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) CHMO:0001075 | elemental analysis (EA) CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction) CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/chwoiviiaoazdc-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C20H26N6.2ClH.Fe/c1-23-11-12-24(2)19(23)21-16-9-5-7-15-8-6-10-17(18(15)16)22-20-25(3)13-14-26(20)4;;;/h5-10H,11-14H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2951 (vw), 2890 (w), 2868 (w), 2797 (vw), 1583 (w), 1544 (vs), 1505 (w), 1489 (w), 1477 (m), 1463 (w), 1448 (w), 1427 (w), 1408 (s), 1387 (w), 1373 (w), 1342 (w), 1322 (w), 1294 (vs), 1239 (w), 1209 (w), 1164 (w), 1139 (w), 1127 (w), 1089 (w), 1060 (w), 1025 (m), 1009 (s), 977 (m), 969 (m), 921 (vw), 893 (vw), 852 (m), 823 (w), 810 (m), 783 (s), 770 (vs), 703 (w), 651 (w), 635 (m), 603 (w), 595 (w), 533 (m), 500 (s), 472 (m), 451 (vw), 435 (w), 431 (w), 423 (w), 414 (w) cm–1.
DOI: 10.14272/chwoiviiaoazdc-uhfffaoysa-l/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C20H26N6.2ClH.Fe/c1-23-11-12-24(2)19(23)21-16-9-5-7-15-8-6-10-17(18(15)16)22-20-25(3)13-14-26(20)4;;;/h5-10H,11-14H2,1-4H3;2*1H;/q;;;+2/p-2

description: dataset for elemental analysis (EA) EA (C20H26Cl2FeN6): Calculated C 50.34%; H 5.49%; N 17.61%. Found C 49.98%; H 5.21%; N 17.90%.