Primary crystal structure data for Compound 46. Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron
DOI: 10.14469/hpc/11418 Metadata
Created: 2022-10-13 08:35
Last modified: 2024-06-25 09:25
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Primary crystal structure data for Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron (46)
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| AB2210.cif | 379KB | chemical/x-cif | CIF processed data |
| AB2210.7z | 280MB | application/x-7z-compressed | g7z archive of primary crystal data |
| AB2210.tar.gz | 295MB | application/gzip | gzip archive of primary crystal data |
| 46.cdxml | 24KB | chemical/x-cdxml | Chemdraw connection table |
| 46.png | 34KB | image/png | Image representation |
| 46.cdxml | 22KB | chemical/x-cdxml | Chemdraw connection table v2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11397 | Compound 46: Tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)iron |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.5517/ccdc.csd.cc2d6qcq | CSD Entry: VIPLUF |
| isReferencedBy | 10.5517/ccdc.csd.cc2d6qcq | CSD Entry: VIPLUF |
Subject Keywords
| Keyword | Value |
|---|---|
| IFD.XRAY | Crystal structure |
| inchi | InChI=1S/3C12H12N2O3.Fe/c3*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;/h3*3-8,15H,2H2,1H3;/q;;;+3/p-3 |
| inchikey | UQNXTYSOTKBKBU-UHFFFAOYSA-K |
| SMILES | CCOC(C(C=N1)=C(O2)N1C3=CC=CC=C3)=O[Fe]245(OC6=C(C(OCC)=O5)C=NN6C7=CC=CC=C7)O=C(OCC)C(C=N8)=C(O4)N8C9=CC=CC=C9 |