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Information card for entry 1544341
Preview
| Coordinates | 1544341.cif |
|---|---|
| Structure factors | 1544341.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ-4-amino-<i>N</i>-oxidobenzamide)bis[(4-amino-<i>N</i>-oxidobenzamide)aquacobalt] dihydrate |
|---|---|
| Formula | C28 H36 Co2 N8 O12 |
| Calculated formula | C28 H36 Co2 N8 O12 |
| SMILES | [Co]123([O]=C(NO1)c1ccc(N)cc1)([O]=C(N[O]2[Co]12([O]=C(NO1)c1ccc(N)cc1)([O]=C(N[O]32)c1ccc(N)cc1)[OH2])c1ccc(N)cc1)[OH2].O.O |
| Title of publication | Bis(μ-4-amino-<i>N</i>-oxidobenzamide)bis[(4-amino-<i>N</i>-oxidobenzamide)aquacobalt] dihydrate |
| Authors of publication | Ding, Xulong; Li, Li |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161640 |
| a | 10.6382 ± 0.0007 Å |
| b | 7.6075 ± 0.0005 Å |
| c | 19.8693 ± 0.0013 Å |
| α | 90° |
| β | 93.219 ± 0.001° |
| γ | 90° |
| Cell volume | 1605.49 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187495 (current) | 2016-10-22 | cif/ hkl/ Adding structures of 1544341 via cif-deposit CGI script. |
1544341.cif 1544341.hkl |
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Users of the data should acknowledge the original authors of the
structural data.