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Information card for entry 8107146
Preview
| Coordinates | 8107146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 Br O4 |
|---|---|
| Calculated formula | C12 H13 Br O4 |
| Title of publication | Crystal structure of 2-(2-bromophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid, C12H13BrO4 |
| Authors of publication | Jia, Guo-Kai; Yuan, Lin; Zhang, Min; Yuan, Xian-You; Liu, Fang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 4 |
| Pages of publication | 1207 - 1208 |
| a | 9.599 ± 0.002 Å |
| b | 14.399 ± 0.003 Å |
| c | 9.2361 ± 0.0019 Å |
| α | 90° |
| β | 100.182 ± 0.002° |
| γ | 90° |
| Cell volume | 1256.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283619 (current) | 2023-05-09 | cif/ Adding structures of 8107146 via cif-deposit CGI script. |
8107146.cif |
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Users of the data should acknowledge the original authors of the
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