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Information card for entry 7234278
Preview
| Coordinates | 7234278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2 |
|---|---|
| Formula | C6 H14 N4 Ni O2 S2 |
| Calculated formula | C6 H14 N4 Ni O2 S2 |
| Title of publication | A new tool for validating theoretically derived anisotropic displacement parameters with experiment: directionality of prolate displacement ellipsoids |
| Authors of publication | Mroz, D.; George, J.; Kremer, M.; Wang, R.; Englert, U.; Dronskowski, R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 42 |
| Pages of publication | 6396 |
| a | 8.505 ± 0.004 Å |
| b | 9.781 ± 0.004 Å |
| c | 7.345 ± 0.003 Å |
| α | 90° |
| β | 96.148 ± 0.007° |
| γ | 90° |
| Cell volume | 607.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0339 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234278.cif |
| 223562 | 2019-11-07 | cif/ Updating files of 7234276, 7234277, 7234278 Original log message: Adding full bibliography for 7234276--7234278.cif. |
7234278.cif |
| 218986 | 2019-10-02 | cif/ Adding structures of 7234276, 7234277, 7234278 via cif-deposit CGI script. |
7234278.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.