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Information card for entry 7047962
Preview
| Coordinates | 7047962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H42 F12 Fe2 N20 O21 S4 |
|---|---|
| Calculated formula | C55 H42 F12 Fe2 N20 O21 S4 |
| Title of publication | Spin-crossover compounds based on iron(ii) complexes of 2,6-bis(pyrazol-1-yl)pyridine (bpp) functionalized with carboxylic acid and ethyl carboxylic acid. |
| Authors of publication | García-López, Víctor; Palacios-Corella, Mario; Abhervé, Alexandre; Pellicer-Carreño, Isaac; Desplanches, Cédric; Clemente-León, Miguel; Coronado, Eugenio |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 47 |
| Pages of publication | 16958 - 16968 |
| a | 15.1365 ± 0.0003 Å |
| b | 21.8413 ± 0.0004 Å |
| c | 22.3085 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7375.2 ± 0.2 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.1654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7047962.cif |
| 229682 | 2019-11-17 | cif/ Updating files of 7047960, 7047961, 7047962, 7047963, 7047964, 7047965, 7047966, 7047967, 7047968, 7047969, 7047970 Original log message: Adding full bibliography for 7047960--7047970.cif. |
7047962.cif |
| 211816 | 2018-11-07 | cif/ Adding structures of 7047960, 7047961, 7047962, 7047963, 7047964, 7047965, 7047966, 7047967, 7047968, 7047969, 7047970 via cif-deposit CGI script. |
7047962.cif |
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Users of the data should acknowledge the original authors of the
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