cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/lwkazzlxgdnwmv-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C64H20F28N8.Zn/c65-41-17-37-38(18-42(41)66)51-93-49(37)95-53-45-33(21-5-25(57(69,70)71)13-26(6-21)58(72,73)74)1-2-34(22-7-27(59(75,76)77)14-28(8-22)60(78,79)80)46(45)54(99-53)96-50-39-19-43(67)44(68)20-40(39)52(94-50)98-56-48-36(24-11-31(63(87,88)89)16-32(12-24)64(90,91)92)4-3-35(47(48)55(97-51)100-56)23-9-29(61(81,82)83)15-30(10-23)62(84,85)86;/h1-20H;/q-2;+2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/gclrgdqvylwfgv-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C82H38F24N12O4/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94/h3-30H,1-2H3,(H,107,108)(H,109,110)(H2,111,112,113,114,115,116,117,118)

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/gclrgdqvylwfgv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C82H38F24N12O4/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94/h3-30H,1-2H3,(H,107,108)(H,109,110)(H2,111,112,113,114,115,116,117,118)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gclrgdqvylwfgv-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C82H38F24N12O4/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94/h3-30H,1-2H3,(H,107,108)(H,109,110)(H2,111,112,113,114,115,116,117,118)

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/gclrgdqvylwfgv-uhfffaoysa-n.1
title: C82H38F24N12O4
title: InChI=1S/C82H38F24N12O4/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94/h3-30H,1-2H3,(H,107,108)(H,109,110)(H2,111,112,113,114,115,116,117,118)

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/C82H38F24N12O4/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94/h3-30H,1-2H3,(H,107,108)(H,109,110)(H2,111,112,113,114,115,116,117,118), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1[nH]c2c(n1)cc1c(c2)/C/2=N/c3[nH]c(c4c3c(ccc4c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)/N=C/3\N=C(/N=c/4\[nH]/c(=N\C1=N2)/c1c(ccc(c41)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c3cc2c(c1)[nH]c(n2)c1ccc(cc1)C(=O)OC, 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-31295

 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 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/gclrgdqvylwfgv-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C82H38F24N12O4/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94/h3-30H,1-2H3,(H,107,108)(H,109,110)(H2,111,112,113,114,115,116,117,118)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/gclrgdqvylwfgv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C82H38F24N12O4/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94/h3-30H,1-2H3,(H,107,108)(H,109,110)(H2,111,112,113,114,115,116,117,118)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/hlgfzupauvaiba-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/hlgfzupauvaiba-uhfffaoysa-l/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hlgfzupauvaiba-uhfffaoysa-l/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/hlgfzupauvaiba-uhfffaoysa-l/chmo0001181
title: 1H-1H only para-hydrogen spectroscopy correlation spectroscopy (1H-1H OPSY-COSY) ()
title: InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for 1H-1H only para-hydrogen spectroscopy correlation spectroscopy (1H-1H OPSY-COSY)
DOI: 10.14272/hlgfzupauvaiba-uhfffaoysa-l/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/hlgfzupauvaiba-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/hlgfzupauvaiba-uhfffaoysa-l/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/ybfudlaifsctmt-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3,6-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,2-dicarbonitrile)
title: InChI=1S/C24H8F12N2/c25-21(26,27)13-3-11(4-14(7-13)22(28,29)30)17-1-2-18(20(10-38)19(17)9-37)12-5-15(23(31,32)33)8-16(6-12)24(34,35)36/h1-8H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ybfudlaifsctmt-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (3,6-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,2-dicarbonitrile)
title: InChI=1S/C24H8F12N2/c25-21(26,27)13-3-11(4-14(7-13)22(28,29)30)17-1-2-18(20(10-38)19(17)9-37)12-5-15(23(31,32)33)8-16(6-12)24(34,35)36/h1-8H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/ybfudlaifsctmt-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3,6-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,2-dicarbonitrile)
title: InChI=1S/C24H8F12N2/c25-21(26,27)13-3-11(4-14(7-13)22(28,29)30)17-1-2-18(20(10-38)19(17)9-37)12-5-15(23(31,32)33)8-16(6-12)24(34,35)36/h1-8H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ybfudlaifsctmt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,6-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,2-dicarbonitrile)
title: InChI=1S/C24H8F12N2/c25-21(26,27)13-3-11(4-14(7-13)22(28,29)30)17-1-2-18(20(10-38)19(17)9-37)12-5-15(23(31,32)33)8-16(6-12)24(34,35)36/h1-8H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ybfudlaifsctmt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3,6-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,2-dicarbonitrile)
title: InChI=1S/C24H8F12N2/c25-21(26,27)13-3-11(4-14(7-13)22(28,29)30)17-1-2-18(20(10-38)19(17)9-37)12-5-15(23(31,32)33)8-16(6-12)24(34,35)36/h1-8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ybfudlaifsctmt-uhfffaoysa-n.1
title: 3,6-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,2-dicarbonitrile
title: InChI=1S/C24H8F12N2/c25-21(26,27)13-3-11(4-14(7-13)22(28,29)30)17-1-2-18(20(10-38)19(17)9-37)12-5-15(23(31,32)33)8-16(6-12)24(34,35)36/h1-8H

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/C24H8F12N2/c25-21(26,27)13-3-11(4-14(7-13)22(28,29)30)17-1-2-18(20(10-38)19(17)9-37)12-5-15(23(31,32)33)8-16(6-12)24(34,35)36/h1-8H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1c(C#N)c(ccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F, and by the IUPAC name[cheminf_000107]: 3,6-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,2-dicarbonitrile.
 
 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-27857

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 205.9 (°C)
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (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/ybfudlaifsctmt-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3,6-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,2-dicarbonitrile)
title: InChI=1S/C24H8F12N2/c25-21(26,27)13-3-11(4-14(7-13)22(28,29)30)17-1-2-18(20(10-38)19(17)9-37)12-5-15(23(31,32)33)8-16(6-12)24(34,35)36/h1-8H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.15468/dl.su4bp3
title: Occurrence Download

description: A dataset containing 67 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Euphorbia trigona Mill.)",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Living Specimen, Machine Observation, Literature Occurrence)",
 "Geometry POLYGON((-180 -90,180 -90,180 90,-180 90,-180 -90))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1945"
 ]
}

 The dataset includes 67 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007984-250227182430271/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60534/3febm-0sd52
title: T7 RNA polymerase-based gene expression from a transcriptionally silent rDNA spacer in the endosymbiont-harboring trypanosomatid Angomonas deanei

description: hosted on: https://git.nfdi4plants.org/projects/2480
DOI: 10.15124/19b0662e-0c26-422b-bf96-ec43431b8fab
title: Boron and phosphorus doped diamond: change in the electronic structure post exposure to low pressure deuterium plasma and its effect on the production of negative ions
DOI: 10.15468/dl.ypr3mq
title: Occurrence Download

description: A dataset containing 1378 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Zostera japonica Asch. & Graebn.",
 "Year 1950-2025"
 ]
}

 The dataset includes 1378 records from 47 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007895-250227182400228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/fshbhsdbmkawbw-uhfffaoysa-n.1
title: 4-Bromo-5-nitro-1H-isoindole-1,3(2H)-dione
title: InChI=1S/C8H3BrN2O4/c9-4-2-1-3-5(6(4)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)

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/C8H3BrN2O4/c9-4-2-1-3-5(6(4)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13), and canonical SMILES descriptor[cheminf_000007]: O=C1NC(=O)c2c1c([N+](=O)[O-])c(cc2)Br, 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-29079

 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:0000156 | X-ray diffraction (XRD)
 
 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/fshbhsdbmkawbw-uhfffaoysa-n/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C8H3BrN2O4/c9-4-2-1-3-5(6(4)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/ylgnuzyllnkcpd-uhfffaoysa-n/chmo0000156
title: X-ray diffraction (XRD) (5-bromo-6-nitroisoindole-1,3-dione)
title: InChI=1S/C8H3BrN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/ylgnuzyllnkcpd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-bromo-6-nitroisoindole-1,3-dione)
title: InChI=1S/C8H3BrN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ylgnuzyllnkcpd-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-bromo-6-nitroisoindole-1,3-dione)
title: InChI=1S/C8H3BrN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ylgnuzyllnkcpd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5-bromo-6-nitroisoindole-1,3-dione)
title: InChI=1S/C8H3BrN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)