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Information card for entry 8104670
Preview
| Coordinates | 8104670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ω-bromohexdanoic acid |
|---|---|
| Chemical name | 6-bromohexanoic acid |
| Formula | C6 H11 Br O2 |
| Calculated formula | C6 H11 Br O2 |
| SMILES | BrCCCCCC(=O)O |
| Title of publication | The crystal structure of 6-bromohexanoic acid, C6H11BrO2 |
| Authors of publication | Ndima, Lubabalo; Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 5 |
| Pages of publication | 1077 - 1078 |
| a | 10.673 ± 0.0014 Å |
| b | 5.2781 ± 0.0006 Å |
| c | 14.7781 ± 0.0018 Å |
| α | 90° |
| β | 109.61 ± 0.004° |
| γ | 90° |
| Cell volume | 784.21 ± 0.17 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0318 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0535 |
| Weighted residual factors for all reflections included in the refinement | 0.0564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273498 (current) | 2022-03-07 | cif/ Adding structures of 8104670 via cif-deposit CGI script. |
8104670.cif |
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Users of the data should acknowledge the original authors of the
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