cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/cmrrtddlxlzqjj-uhfffaoysa-n.2
title: 4,15-Bis(4-trimethylsilyl)phenyl[2.2]paracyclophane
title: InChI=1S/C34H40Si2/c1-35(2,3)31-19-15-29(16-20-31)33-23-25-7-8-26-10-12-28(14-13-27(33)11-9-25)34(24-26)30-17-21-32(22-18-30)36(4,5)6/h9-12,15-24H,7-8,13-14H2,1-6H3

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/C34H40Si2/c1-35(2,3)31-19-15-29(16-20-31)33-23-25-7-8-26-10-12-28(14-13-27(33)11-9-25)34(24-26)30-17-21-32(22-18-30)36(4,5)6/h9-12,15-24H,7-8,13-14H2,1-6H3, and canonical SMILES descriptor[cheminf_000007]: C[Si](c1ccc(cc1)c1cc2ccc1CCc1ccc(CC2)cc1c1ccc(cc1)[Si](C)(C)C)(C)C, 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-45696

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 75.0 (°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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/cmrrtddlxlzqjj-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C34H40Si2/c1-35(2,3)31-19-15-29(16-20-31)33-23-25-7-8-26-10-12-28(14-13-27(33)11-9-25)34(24-26)30-17-21-32(22-18-30)36(4,5)6/h9-12,15-24H,7-8,13-14H2,1-6H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000630.5
title: infrared absorption spectroscopy (IR) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0001146.2
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000595.6
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n.10
title: C16H14Br2
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

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/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2CCc3ccc(CCc1cc2)cc3Br, and by the IUPAC name[cheminf_000107]: 5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene.
 
 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-45679

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 180.0 (°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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000593.6
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yqtvohofvuotpi-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-2-20-4-6-22(8-7-21(27)5-3-19)28(18-20)24-11-15-26(30)16-12-24/h3-6,9-18H,1-2,7-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yqtvohofvuotpi-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-2-20-4-6-22(8-7-21(27)5-3-19)28(18-20)24-11-15-26(30)16-12-24/h3-6,9-18H,1-2,7-8H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yqtvohofvuotpi-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-2-20-4-6-22(8-7-21(27)5-3-19)28(18-20)24-11-15-26(30)16-12-24/h3-6,9-18H,1-2,7-8H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/yqtvohofvuotpi-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-2-20-4-6-22(8-7-21(27)5-3-19)28(18-20)24-11-15-26(30)16-12-24/h3-6,9-18H,1-2,7-8H2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/yqtvohofvuotpi-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-2-20-4-6-22(8-7-21(27)5-3-19)28(18-20)24-11-15-26(30)16-12-24/h3-6,9-18H,1-2,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yqtvohofvuotpi-uhfffaoysa-n.2
title: 4,15-Bis(4-iodophenyl)[2.2]paracyclophane
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-2-20-4-6-22(8-7-21(27)5-3-19)28(18-20)24-11-15-26(30)16-12-24/h3-6,9-18H,1-2,7-8H2

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/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-2-20-4-6-22(8-7-21(27)5-3-19)28(18-20)24-11-15-26(30)16-12-24/h3-6,9-18H,1-2,7-8H2, and canonical SMILES descriptor[cheminf_000007]: Ic1ccc(cc1)c1cc2ccc1CCc1ccc(CC2)cc1c1ccc(cc1)I, 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-45714

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 239.0 (°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:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/yqtvohofvuotpi-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-2-20-4-6-22(8-7-21(27)5-3-19)28(18-20)24-11-15-26(30)16-12-24/h3-6,9-18H,1-2,7-8H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/yqtvohofvuotpi-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-2-20-4-6-22(8-7-21(27)5-3-19)28(18-20)24-11-15-26(30)16-12-24/h3-6,9-18H,1-2,7-8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fnqcikyphcwpgb-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(30)16-12-24/h1-2,5-6,9-18H,3-4,7-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fnqcikyphcwpgb-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(30)16-12-24/h1-2,5-6,9-18H,3-4,7-8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fnqcikyphcwpgb-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(30)16-12-24/h1-2,5-6,9-18H,3-4,7-8H2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/fnqcikyphcwpgb-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(30)16-12-24/h1-2,5-6,9-18H,3-4,7-8H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/fnqcikyphcwpgb-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(30)16-12-24/h1-2,5-6,9-18H,3-4,7-8H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fnqcikyphcwpgb-uhfffaoysa-n.2
title: 4,16-Bis(iodo)phenyl[2.2]paracyclophane
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(30)16-12-24/h1-2,5-6,9-18H,3-4,7-8H2

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/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(30)16-12-24/h1-2,5-6,9-18H,3-4,7-8H2, and canonical SMILES descriptor[cheminf_000007]: Ic1ccc(cc1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(cc1)I, 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-45705

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 320.0 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/fnqcikyphcwpgb-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(30)16-12-24/h1-2,5-6,9-18H,3-4,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fnqcikyphcwpgb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H22I2/c29-25-13-9-23(10-14-25)27-17-19-1-5-21(27)8-4-20-2-6-22(7-3-19)28(18-20)24-11-15-26(30)16-12-24/h1-2,5-6,9-18H,3-4,7-8H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ttxziybdknejbg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,11-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h3-6,9-10,13-14H,1-2,7-8,11-12H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ttxziybdknejbg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,11-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h3-6,9-10,13-14H,1-2,7-8,11-12H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ttxziybdknejbg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5,11-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h3-6,9-10,13-14H,1-2,7-8,11-12H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ttxziybdknejbg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (5,11-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h3-6,9-10,13-14H,1-2,7-8,11-12H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ttxziybdknejbg-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5,11-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h3-6,9-10,13-14H,1-2,7-8,11-12H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ttxziybdknejbg-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (5,11-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h3-6,9-10,13-14H,1-2,7-8,11-12H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/ttxziybdknejbg-uhfffaoysa-n.1
title: 4,16-divinyl[2.2]paracyclophane
title: InChI=1S/C20H20/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h3-6,9-10,13-14H,1-2,7-8,11-12H2

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/C20H20/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h3-6,9-10,13-14H,1-2,7-8,11-12H2, and canonical SMILES descriptor[cheminf_000007]: C=Cc1cc2CCc3ccc(CCc1cc2)cc3C=C, and by the IUPAC name[cheminf_000107]: 5,11-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.
 
 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-41055

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 175.0 (°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:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/ttxziybdknejbg-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (5,11-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h3-6,9-10,13-14H,1-2,7-8,11-12H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.5284/1126695
title: Data from a Trial Trenching at Bury Farm, South Heath, Buckinghamshire, 2018-2021 (HS2 Phase One)

description: This collection comprises of images, CAD, spreadsheet and site record data from a trial trenching at bury farm, South Heath, Buckinghamshire, 2018-2021. This archive can be used independently and/or in in conjunction with the rest of HS2 datasets in order to inform the archaeological features and periods unearthed on this route as interpretations of landscape archaeology. This can also function as a guide to digital archiving for future infrastructure projects benefiting both the commercial sector and the research community.