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Information card for entry 3500094
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| Coordinates | 3500094.cif |
|---|---|
| Structure factors | 3500094.hkl |
| Common name | 2,3,4-trimethoxybenzaldehyde |
|---|---|
| Chemical name | Benzaldehyde, 2,3,4-trimethoxy- |
| Formula | C10 H12 O4 |
| Calculated formula | C10 H12 O4 |
| Title of publication | 2,3,4-trimethoxybenzaldehyde |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2020 |
| a | 12.1064 ± 0.0006 Å |
| b | 7.0963 ± 0.0003 Å |
| c | 11.6561 ± 0.0005 Å |
| α | 90° |
| β | 109.926 ± 0.002° |
| γ | 90° |
| Cell volume | 941.43 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| 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 | 0.0342 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247090 (current) | 2020-01-22 | cif/ hkl/ Adding structures of 3500094 via cif-deposit CGI script. |
3500094.cif 3500094.hkl |
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Users of the data should acknowledge the original authors of the
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