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Information card for entry 7701343
Preview
| Coordinates | 7701343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H28 Cu F6 N4 O6 |
|---|---|
| Calculated formula | C34 H28 Cu F6 N4 O6 |
| Title of publication | Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes. |
| Authors of publication | Kodrin, Ivan; Borovina, Mladen; Šmital, Luka; Valdés-Martínez, Jesús; Aakeröy, Christer B; Đaković, Marijana |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2019 |
| a | 10.3647 ± 0.0002 Å |
| b | 9.6311 ± 0.0002 Å |
| c | 17.9637 ± 0.0005 Å |
| α | 90° |
| β | 100.92 ± 0.002° |
| γ | 90° |
| Cell volume | 1760.73 ± 0.07 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7701343.cif |
| 219233 | 2019-10-10 | cif/ Adding structures of 7701337, 7701338, 7701339, 7701340, 7701341, 7701342, 7701343, 7701344, 7701345, 7701346 via cif-deposit CGI script. |
7701343.cif |
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Users of the data should acknowledge the original authors of the
structural data.