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Information card for entry 7236492
Preview
| Coordinates | 7236492.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 B2 Fe N18 |
|---|---|
| Calculated formula | C12 H14 B2 Fe N18 |
| Title of publication | Solvatomorphism and structural-spin crossover property relationship in bis[hydrotris(1,2,4-triazol-1-yl)borate]iron(ii) |
| Authors of publication | Rat, S.; Ridier, K.; Vendier, L.; Molnár, G.; Salmon, L.; Bousseksou, A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 24 |
| Pages of publication | 3271 |
| a | 13.3332 ± 0.0004 Å |
| b | 8.7654 ± 0.0002 Å |
| c | 17.6823 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2066.55 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0367 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
7236492.cif |
| 235612 | 2019-11-23 | cif/ Adding structures of 7236491, 7236492, 7236493 via cif-deposit CGI script. |
7236492.cif |
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Users of the data should acknowledge the original authors of the
structural data.