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Information card for entry 8102684
Preview
| Coordinates | 8102684.cif |
|---|---|
| External links | PubChem |
| Chemical name | biaqua(1,10-phenanthroline) (N-tosyl-alaninato)(formate)cobalt(II), Co(C~12~H~8~N~2~)(C~10~H~12~O~4~NS)(CHO~2~)(H~2~O)~2~ |
|---|---|
| Formula | C23 H25 Co N3 O8 S |
| Calculated formula | C23 H25 Co N3 O8 S |
| SMILES | [Co]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)C(C)NS(=O)(=O)c1ccc(cc1)C)(OC=O)([OH2])[OH2] |
| Title of publication | Crystal structure of diaqua(1,10-phenanthroline)-(N-tosylalaninato)-(formato)cobalt(II), Co(H2O)2(C12H8N2)(C10H12O4NS)(CHO2) |
| Authors of publication | Chun-Hua Zhang; Xiong-Wen Tan; Jin-Sheng Xu; Dai-Zhi Kuang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 321 |
| a | 23.944 ± 0.002 Å |
| b | 9.9292 ± 0.0011 Å |
| c | 10.8029 ± 0.0011 Å |
| α | 90° |
| β | 92.75 ± 0.002° |
| γ | 90° |
| Cell volume | 2565.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0841 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.2069 |
| Weighted residual factors for all reflections included in the refinement | 0.221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
8102684.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. |
8102684.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102684.cif |
| 13423 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102684 via cif-deposit CGI script. |
8102684.cif |
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