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Information card for entry 2100011
Preview
| Coordinates | 2100011.cif |
|---|---|
| Structure factors | 2100011.hkl |
| Original IUCr paper | HTML |
| Formula | C14 H10 Cr N2 |
|---|---|
| Calculated formula | C14 H10 Cr N2 |
| SMILES | [Cr]([cH]12)([cH]13)([cH]21)([cH]12)([cH]21)([c]13C#N)([cH]12)([cH]13)([cH]21)([cH]12)([cH]21)[c]13C#N |
| Title of publication | Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring |
| Authors of publication | Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 3 |
| Pages of publication | 304 - 311 |
| a | 7.73 ± 0.0005 Å |
| b | 12.0887 ± 0.0008 Å |
| c | 11.1762 ± 0.0008 Å |
| α | 90° |
| β | 91.683 ± 0.001° |
| γ | 90° |
| Cell volume | 1043.92 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
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