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Information card for entry 8106935
Preview
| Coordinates | 8106935.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H10 Br N O |
|---|---|
| Calculated formula | C15 H10 Br N O |
| SMILES | Br/C=C(Oc1c(cccc1)C#N)/c1ccccc1 |
| Title of publication | Crystal structure of (Z)-2-((2-bromo-1-phenylvinyl)oxy)benzonitrile, C15H10BrNO |
| Authors of publication | Shi, Da-Bin; Meng, Chao; Chen, Yong-Zheng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 547 - 548 |
| a | 12.567 ± 0.003 Å |
| b | 8.717 ± 0.0017 Å |
| c | 12.773 ± 0.003 Å |
| α | 90° |
| β | 111.41 ± 0.03° |
| γ | 90° |
| Cell volume | 1302.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1053 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281886 (current) | 2023-03-15 | cif/ Adding structures of 8106935 via cif-deposit CGI script. |
8106935.cif |
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Users of the data should acknowledge the original authors of the
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