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Information card for entry 4088414
Preview
| Coordinates | 4088414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H37 Cl3 Ni6 S12 |
|---|---|
| Calculated formula | C19 H37 Cl3 Ni6 S12 |
| Title of publication | Effect of Pyramidalization of the M2(SR)2Center: The Case of (C5H5)2Ni2(SR)2 |
| Authors of publication | Chambers, Geoffrey M.; Rauchfuss, Thomas B.; Arrigoni, Federica; Zampella, Giuseppe |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 5 |
| Pages of publication | 836 |
| a | 19.9835 ± 0.001 Å |
| b | 10.0573 ± 0.0005 Å |
| c | 18.4519 ± 0.0008 Å |
| α | 90° |
| β | 108.539 ± 0.0016° |
| γ | 90° |
| Cell volume | 3516 ± 0.3 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102.28 K |
| Number of distinct elements | 5 |
| 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 | 0.0312 |
| Residual factor for significantly intense reflections | 0.018 |
| Weighted residual factors for significantly intense reflections | 0.031 |
| Weighted residual factors for all reflections included in the refinement | 0.0328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4088414.cif |
| 237551 | 2019-11-24 | cif/ Adding structures of 4088407, 4088408, 4088409, 4088410, 4088411, 4088412, 4088413, 4088414, 4088415, 4088416, 4088417, 4088418 via cif-deposit CGI script. |
4088414.cif |
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Users of the data should acknowledge the original authors of the
structural data.