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Information card for entry 7214106
Preview
| Coordinates | 7214106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H56 N6 Ni S2 |
|---|---|
| Calculated formula | C62 H56 N6 Ni S2 |
| SMILES | [Ni](N=C=S)(N=C=S)([n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1.c1(cc(ccc1)C)C.c1ccc(C)cc1C |
| Title of publication | Temperature-dependent guest reorientation: a reversible order–disorder transformation in a single crystal |
| Authors of publication | Lusi, Matteo; Barbour, Leonard J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 1 |
| Pages of publication | 36 |
| a | 10.477 ± 0.0004 Å |
| b | 23.0584 ± 0.001 Å |
| c | 22.7761 ± 0.0009 Å |
| α | 90° |
| β | 99.028 ± 0.002° |
| γ | 90° |
| Cell volume | 5434.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214106.cif |
| 180472 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41. |
7214106.cif |
| 105244 | 2014-03-12 | cif/ Adding structures of 7214106, 7214107, 7214108, 7214109 via cif-deposit CGI script. |
7214106.cif |
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Users of the data should acknowledge the original authors of the
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