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Information card for entry 7222239
Preview
| Coordinates | 7222239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H48 Cl2 Fe N10 O8 |
|---|---|
| Calculated formula | C41 H48 Cl2 Fe N10 O8 |
| Title of publication | Optical recognition of alkyl nitrile by a homochiral iron(ii) spin crossover host |
| Authors of publication | Qin, Long-Fang; Pang, Chun-Yan; Han, Wang-Kang; Zhang, Feng-Li; Tian, Lei; Gu, Zhi-Guo; Ren, Xuehong; Li, Zaijun |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 41 |
| Pages of publication | 7956 |
| a | 12.2101 ± 0.0002 Å |
| b | 17.3136 ± 0.0003 Å |
| c | 20.6387 ± 0.0004 Å |
| α | 90° |
| β | 92.939 ± 0.002° |
| γ | 90° |
| Cell volume | 4357.3 ± 0.13 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0722 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222239.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222239.cif |
| 171041 | 2015-12-09 | cif/ Updating files of 7222239, 7222240, 7222241 Original log message: Adding full bibliography for 7222239--7222241.cif. |
7222239.cif |
| 158202 | 2015-09-22 | cif/ Adding structures of 7222239, 7222240, 7222241 via cif-deposit CGI script. |
7222239.cif |
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Users of the data should acknowledge the original authors of the
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