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Information card for entry 7240959
Preview
| Coordinates | 7240959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H36 Cl Fe N6 O4 Se2 |
|---|---|
| Calculated formula | C26 H36 Cl Fe N6 O4 Se2 |
| Title of publication | A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(III)complexes |
| Authors of publication | Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 24.0615 ± 0.0008 Å |
| b | 14.0088 ± 0.0008 Å |
| c | 10.0527 ± 0.0005 Å |
| α | 90° |
| β | 100.996 ± 0.004° |
| γ | 90° |
| Cell volume | 3326.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.2095 |
| Weighted residual factors for all reflections included in the refinement | 0.2214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240959.cif |
| 254613 | 2020-07-28 | cif/ Adding structures of 7240959, 7240960 via cif-deposit CGI script. |
7240959.cif |
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Users of the data should acknowledge the original authors of the
structural data.