Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8107311
Preview
| Coordinates | 8107311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H9 Br O3 |
|---|---|
| Calculated formula | C9 H9 Br O3 |
| SMILES | BrCCOc1ccc(C=O)c(O)c1 |
| Title of publication | The crystal structure of 4-(2-bromoethoxy)-2-hydroxybenzaldehyde, C9H9BrO3 |
| Authors of publication | Gao, Dongmei; Zuo, Zhenyu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 6 |
| Pages of publication | 1125 - 1126 |
| a | 10.8914 ± 0.0004 Å |
| b | 4.6335 ± 0.0002 Å |
| c | 18.4554 ± 0.0008 Å |
| α | 90° |
| β | 97.278 ± 0.002° |
| γ | 90° |
| Cell volume | 923.85 ± 0.07 Å3 |
| Cell temperature | 225 ± 2 K |
| Ambient diffraction temperature | 224.97 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284403 (current) | 2023-06-08 | cif/ Adding structures of 8107311 via cif-deposit CGI script. |
8107311.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.