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Information card for entry 7056447
Preview
| Coordinates | 7056447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H7 Br N4 |
|---|---|
| Calculated formula | C9 H7 Br N4 |
| SMILES | Brc1ccc(/C=N/n2cnnc2)cc1 |
| Title of publication | Halogen-bonding contacts determining the crystal structure and fluorescence properties of organic salts |
| Authors of publication | Wang, Jin-Wen; Chen, Chen; Li, Yao-Jia; Luo, Yang-Hui; Sun, Baiwang |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| a | 4.281 ± 0.0009 Å |
| b | 11.572 ± 0.002 Å |
| c | 19.146 ± 0.004 Å |
| α | 90° |
| β | 93.49 ± 0.03° |
| γ | 90° |
| Cell volume | 946.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1221 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198879 (current) | 2017-07-21 | cif/ Adding structures of 7056446, 7056447, 7056448, 7056449 via cif-deposit CGI script. |
7056447.cif |
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Users of the data should acknowledge the original authors of the
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