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Information card for entry 8107420
Preview
| Coordinates | 8107420.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H17 Br O3 |
|---|---|
| Calculated formula | C13 H17 Br O3 |
| SMILES | BrCCCCCCOc1ccc(C=O)c(O)c1 |
| Title of publication | Crystal structure of 4-((6-bromohexyl)oxy)-2-hydroxybenzaldehyde, C13H17BrO3 |
| Authors of publication | Zhao, Wen-Ze |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 2 |
| Pages of publication | 293 - 294 |
| a | 8.5759 ± 0.0012 Å |
| b | 9.169 ± 0.0012 Å |
| c | 9.9698 ± 0.0012 Å |
| α | 81.677 ± 0.004° |
| β | 76.029 ± 0.004° |
| γ | 63.441 ± 0.004° |
| Cell volume | 679.87 ± 0.16 Å3 |
| Cell temperature | 302 ± 2 K |
| Ambient diffraction temperature | 301.72 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1253 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284530 (current) | 2023-06-26 | cif/ Adding structures of 8107420 via cif-deposit CGI script. |
8107420.cif |
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Users of the data should acknowledge the original authors of the
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