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Information card for entry 7700487
Preview
| Coordinates | 7700487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H29 Br2 Fe N4 O6 S |
|---|---|
| Calculated formula | C39 H29 Br2 Fe N4 O6 S |
| Title of publication | Abrupt spin crossover in iron(iii) complexes with aromatic anions. |
| Authors of publication | Lazaro, Sharon E.; Alkaş, Adil; Lee, Seok J.; Telfer, Shane G.; Murray, Keith S.; Phonsri, Wasinee; Harding, Phimphaka; Harding, David J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2019 |
| Journal volume | 48 |
| Journal issue | 41 |
| Pages of publication | 15515 - 15520 |
| a | 12.4432 ± 0.0003 Å |
| b | 14.6561 ± 0.0004 Å |
| c | 19.1005 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3483.3 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 7 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.099 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.2002 |
| Weighted residual factors for all reflections included in the refinement | 0.2198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7700487.cif |
| 223899 | 2019-11-07 | cif/ Updating files of 7700487, 7700488, 7700489 Original log message: Adding full bibliography for 7700487--7700489.cif. |
7700487.cif |
| 216910 | 2019-07-10 | cif/ Adding structures of 7700487, 7700488, 7700489 via cif-deposit CGI script. |
7700487.cif |
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Users of the data should acknowledge the original authors of the
structural data.