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Information card for entry 2108602
Preview
| Coordinates | 2108602.cif |
|---|---|
| Structure factors | 2108602.hkl |
| Original IUCr paper | HTML |
| Formula | C21 H20 Cl N2 O3 Re |
|---|---|
| Calculated formula | C21 H20 Cl N2 O3 Re |
| SMILES | C(#[O])[Re]1(C#[O])(C#[O])(Cl)[N](c2ccc(cc2C)C)=CC=[N]1c1c(cc(cc1)C)C |
| Title of publication | Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies |
| Authors of publication | Kia, Reza; Kalaghchi, Azadeh |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| a | 7.2923 ± 0.0003 Å |
| b | 23.44 ± 0.002 Å |
| c | 12.75 ± 0.0011 Å |
| α | 90° |
| β | 106.337 ± 0.008° |
| γ | 90° |
| Cell volume | 2091.4 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0233 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0522 |
| Weighted residual factors for all reflections included in the refinement | 0.0534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252090 (current) | 2020-05-16 | cif/ hkl/ Adding structures of 2108602, 2108603, 2108604, 2108605 via cif-deposit CGI script. |
2108602.cif 2108602.hkl |
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Users of the data should acknowledge the original authors of the
structural data.