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Information card for entry 7056449
Preview
| Coordinates | 7056449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 Br2 Cl N8 O4 |
|---|---|
| Calculated formula | C18 H15 Br2 Cl N8 O4 |
| SMILES | Brc1ccc(cc1)/C=N/n1cn[nH+]c1.Brc1ccc(cc1)/C=N/n1cnnc1.Cl(=O)(=O)(=O)[O-] |
| 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 | 8 ± 0.0016 Å |
| b | 9.886 ± 0.002 Å |
| c | 14.32 ± 0.003 Å |
| α | 95.05 ± 0.03° |
| β | 97.8 ± 0.03° |
| γ | 105.59 ± 0.03° |
| Cell volume | 1071.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1625 |
| Residual factor for significantly intense reflections | 0.0896 |
| Weighted residual factors for significantly intense reflections | 0.217 |
| Weighted residual factors for all reflections included in the refinement | 0.2495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
7056449.cif |
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