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Information card for entry 8102547
Preview
| Coordinates | 8102547.cif |
|---|---|
| External links | PubChem |
| Chemical name | bis(2-Pyridin-2-yl-ethanone)two thiocyanation cobalt(II)–2-nitro-phenylamine Co[(C~7~H~7~ON)~2~(SCN)~2~] C~6~H~6~N~2~O~2~ |
|---|---|
| Formula | C22 H20 Co N6 O4 S2 |
| Calculated formula | C22 H20 Co N6 O4 S2 |
| SMILES | [Co]12([n]3c(C(=[O]1)C)cccc3)([n]1c(C(=[O]2)C)cccc1)(N=C=S)N=C=S.Nc1c(N(=O)=O)cccc1 |
| Title of publication | Crystal structure of bis(2-pyridin-2-yl-ethanone)cobalt(II) dithiocyanate — 2-nitrophenylamine, Co(C7H7ON)2(SCN)2 · C6H6N2O2 |
| Authors of publication | Ya-Ning Guo |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 635 |
| a | 9.0042 ± 0.0011 Å |
| b | 11.7272 ± 0.0013 Å |
| c | 13.8346 ± 0.0015 Å |
| α | 95.303 ± 0.001° |
| β | 108.603 ± 0.002° |
| γ | 111.017 ± 0.002° |
| Cell volume | 1256.6 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102547.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102547.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102547.cif |
| 13286 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102547 via cif-deposit CGI script. |
8102547.cif |
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