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Information card for entry 8105690
Preview
| Coordinates | 8105690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H5 N O |
|---|---|
| Calculated formula | C7 H5 N O |
| SMILES | c1ccoc1/C=C/C#N |
| Title of publication | The crystal structure of (E)-3-(furan-2-yl)acrylonitrile, C7H5NO |
| Authors of publication | Zhang, Lilei; Mi, Tianyu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 3 |
| Pages of publication | 339 - 340 |
| a | 3.7589 ± 0.0005 Å |
| b | 19.493 ± 0.002 Å |
| c | 8.418 ± 0.001 Å |
| α | 90° |
| β | 102.591 ± 0.004° |
| γ | 90° |
| Cell volume | 601.97 ± 0.12 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 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 | 0.0764 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277373 (current) | 2022-08-24 | cif/ Adding structures of 8105690 via cif-deposit CGI script. |
8105690.cif |
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Users of the data should acknowledge the original authors of the
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