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Information card for entry 8105207
Preview
| Coordinates | 8105207.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H14 Br N O6 |
|---|---|
| Calculated formula | C14 H14 Br N O6 |
| Title of publication | Crystal structure of trans-1,2-bis(pyridinium-4-yl) ethylene bis(2-carboxy-4-bromobenzoate) – water (1/4), C14H14BrNO6 |
| Authors of publication | Wei-Wei, Yuan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 2 |
| Pages of publication | 289 - 291 |
| a | 6.9693 ± 0.0003 Å |
| b | 8.6514 ± 0.0005 Å |
| c | 13.6726 ± 0.0008 Å |
| α | 72.774 ± 0.005° |
| β | 81.547 ± 0.004° |
| γ | 74.37 ± 0.004° |
| Cell volume | 756.26 ± 0.07 Å3 |
| Cell temperature | 290.7 ± 0.3 K |
| Ambient diffraction temperature | 290.7 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0562 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275320 (current) | 2022-05-11 | cif/ Adding structures of 8105207 via cif-deposit CGI script. |
8105207.cif |
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Users of the data should acknowledge the original authors of the
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