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Information card for entry 7118139
Preview
| Coordinates | 7118139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 Cl4 F6 Mn N5 O6 S2 |
|---|---|
| Calculated formula | C24 H24 Cl4 F6 Mn N5 O6 S2 |
| Title of publication | Electronic vs. structural ordering in a manganese(iii) spin crossover complex. |
| Authors of publication | Fitzpatrick, Anthony J.; Trzop, Eliza; Müller-Bunz, Helge; Dîrtu, Marinela M; Garcia, Yann; Collet, Eric; Morgan, Grace G. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 99 |
| Pages of publication | 17540 - 17543 |
| a | 9.9211 ± 0.0004 Å |
| b | 11.2426 ± 0.0005 Å |
| c | 15.4284 ± 0.0007 Å |
| α | 102.26 ± 0.004° |
| β | 100.491 ± 0.004° |
| γ | 100.192 ± 0.004° |
| Cell volume | 1611.34 ± 0.13 Å3 |
| Cell temperature | 210 ± 0.1 K |
| Ambient diffraction temperature | 210 ± 0.1 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118139.cif |
| 170855 | 2015-12-07 | cif/ Adding structures of 7118138, 7118139, 7118140, 7118141 via cif-deposit CGI script. |
7118139.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.