cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/sa-fuhff-uhfffadpsc-gjimlksmlk-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000656.3
title: Raman spectroscopy (Raman spectrometry)
title: reaction/SA-FUHFF-UHFFFADPSC-GJIMLKSMLK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for Raman spectroscopy (Raman spectrometry)
DOI: 10.14272/sa-fuhff-uhfffadpsc-gjimlksmlk-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593.70
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-GJIMLKSMLK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.48804/updsfj
title: Reconstructing Smallpox Outbreaks, Transmission Channels, and Curing Methods in the Early Modern Ryukyu Islands
title: Smallpox in Early Modern Ryukyu

description: After the advent of the Europeans in Asian waters, their traders and missionaries also arrived, above all on the main island of the archipelago, Okinawa. Travel, trade, diplomatic connections, and even migration were part and parcel of early modern Ryukyuan history. And with increasing ‘internationalisation’, contagious diseases were also imported from overseas. This chapter introduces outbreaks and treatment of smallpox epidemics in the Ryukyu Islands, with a preliminary reconstruction of the spread of the diseases and tentative transmission routes.
Appendix 1: "Annotated translation of smallpox cases from Ryūkyū hakumon", in, Cao Cunxin 曹存心 resp. Cao Renbo 曹仁伯 (author), Gu Yongyuan, Jiang Yiping eds. Ryūkyū hakumon (Chin. Liuqiu baiwen 琉球百問 ). Taizhou: Jiangsu kexue jishu chubanshe, 1983; and Leshan xiansheng 樂山先生 [= Cao Renbo] (comp.), Liuqiu baiwen (1881; based on the 1859 original).
Appendix 2: "Tentative Reconstruction of Smallpox Epidemics"
Maps: These maps have been produced on the basis of available source entries and cannot claim to be complete and exhaustive. They provide a preliminary overview on outbreaks and the spread of smallpox epidemics in contemporary Kyushu and Ryukyu
DOI: 10.14272/sa-fuhff-uhfffadpsc-gjimlksmlk-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593.20
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-GJIMLKSMLK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-gjimlksmlk-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593.21
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-GJIMLKSMLK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-gjimlksmlk-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593.28
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-GJIMLKSMLK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-gjimlksmlk-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593.29
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-GJIMLKSMLK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-gjimlksmlk-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593.22
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-GJIMLKSMLK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-gjimlksmlk-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593.23
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-GJIMLKSMLK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n/chmo0000890
title: proton-decoupled 13C nuclear magnetic resonance spectroscopy (13C{1H}-NMR ) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for proton-decoupled 13C nuclear magnetic resonance spectroscopy (13C{1H}-NMR )
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n/chmo0001076
title: carbon, hydrogen and nitrogen elemental analysis (CHN analysis) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for carbon, hydrogen and nitrogen elemental analysis (CHN analysis)
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n/chmo0000889
title: proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n.1
title: [AuCd(dpptpa)](NTf2)3
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+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/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2, and canonical SMILES descriptor[cheminf_000007]: c1ccc(nc1)CN(Cc1cccc(n1)P(c1ccccc1)c1ccccc1)Cc1cccc(n1)P(c1ccccc1)c1ccccc1.FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.[Cd+2].[Au+], 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-42914

 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:0000890 | proton-decoupled 13C nuclear magnetic resonance spectroscopy (13C{1H}-NMR )
 
 CHMO:0001076 | carbon, hydrogen and nitrogen elemental analysis (CHN analysis)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000889 | proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
 
 CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 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/sfyoxokzjawscf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sfyoxokzjawscf-uhfffaoysa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C42H36N4P2.3C2F6NO4S2.Au.Cd/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h1-30H,31-33H2;;;;;/q;3*-1;+1;+2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.15468/dl.w7hprn
title: Occurrence Download

description: A dataset containing 86470 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "PublishingCountry is Colombia",
 {
 "and" : [
 "Country is Colombia",
 {
 "not" : {
 "Issue" : [
 "is Country coordinate mismatch"
 ]
 }
 }
 ]
 }
 ]
 },
 {
 "and" : [
 "StateProvince is one of (Cesar, La Jagua de Ibirico)",
 "Year 2014-2026",
 "Country is one of (Colombia)",
 "GadmGid is one of (COL.12.14_2)",
 "PublishingOrg is one of (1a2bfe99-b7ca-4e3c-a5a2-18c85789e7d1, 188fd36a-2d61-4f35-8b67-d5529efb0005, e2e717bf-551a-4917-bdc9-4fa0f342c530, 8ee4c3d9-b194-4f81-b41a-402e5c077e05, 28eb1a3f-1c15-4a95-931a-4af90ecb574d, 67c63221-0c74-4c18-97f9-e2b2acb739ce, 2a7e3080-28a9-11dd-97cd-b8a03c50a862, 112087f6-a6c0-4cee-8441-387f900d34f9, 69ad50d2-2560-42a4-b522-171f6eca4fa3, b8b274e0-3216-48b8-afea-5616ec326ce1)"
 ]
 }
 ]
}

 The dataset includes 86470 records from 20 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012212-260108223611665/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2u6d6k
title: Occurrence Download

description: A dataset containing 2015 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-83.96 46.05,-83.9 46.05,-83.9 46.09,-83.96 46.09,-83.96 46.05))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "Year 2025-2025"
 ]
}

 The dataset includes 2015 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012239-260108223611665/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m/chmo0000890
title: proton-decoupled 13C nuclear magnetic resonance spectroscopy (13C{1H}-NMR ) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for proton-decoupled 13C nuclear magnetic resonance spectroscopy (13C{1H}-NMR )
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m/chmo0000889
title: proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m/chmo0001076
title: carbon, hydrogen and nitrogen elemental analysis (CHN analysis) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for carbon, hydrogen and nitrogen elemental analysis (CHN analysis)
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m.1
title: [AuCd(dpptpa)Cl](NTf2)2
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

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/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1, and canonical SMILES descriptor[cheminf_000007]: c1ccc(nc1)CN(Cc1cccc(n1)P(c1ccccc1)c1ccccc1)Cc1cccc(n1)P(c1ccccc1)c1ccccc1.FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.[Cl-][Cd+2].[Au+], 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-42953

 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:0000890 | proton-decoupled 13C nuclear magnetic resonance spectroscopy (13C{1H}-NMR )
 
 CHMO:0001076 | carbon, hydrogen and nitrogen elemental analysis (CHN analysis)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000889 | proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 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/roamlnywkrachk-uhfffaoysa-m/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/roamlnywkrachk-uhfffaoysa-m/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.Cd.ClH/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;;1H/q;2*-1;+1;+2;/p-1

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/wkqfriwvuospgq-uhfffaoysa-m.1
title: [AuFe(dpptpa)Cl](NTf2)2
title: InChI=1S/C42H36N4P2.2C2F6NO4S2.Au.ClH.Fe/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;1H;/q;2*-1;+1;;+2/p-1

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/C42H36N4P2.2C2F6NO4S2.Au.ClH.Fe/c1-5-20-37(21-6-1)47(38-22-7-2-8-23-38)41-28-15-18-35(44-41)32-46(31-34-17-13-14-30-43-34)33-36-19-16-29-42(45-36)48(39-24-9-3-10-25-39)40-26-11-4-12-27-40;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;;/h1-30H,31-33H2;;;;1H;/q;2*-1;+1;;+2/p-1, and canonical SMILES descriptor[cheminf_000007]: c1ccc(nc1)CN(Cc1cccc(n1)P(c1ccccc1)c1ccccc1)Cc1cccc(n1)P(c1ccccc1)c1ccccc1.FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.[Cl-][Fe+2].[Au+], 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-42941

 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:0001076 | carbon, hydrogen and nitrogen elemental analysis (CHN analysis)
 
 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