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Information card for entry 2242779
Preview
Coordinates | 2242779.cif |
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Structure factors | 2242779.hkl |
Original paper (by DOI) | HTML |
Chemical name | 3,5-Dimethoxybenzaldehyde |
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Formula | C9 H10 O3 |
Calculated formula | C9 H10 O3 |
SMILES | O(c1cc(OC)cc(c1)C=O)C |
Title of publication | The crystal structures of four dimethoxybenzaldehyde isomers |
Authors of publication | Brugman, Sander J. T.; Engwerda, Anthonius H. J.; Kalkman, Emma; de Ronde, Erik; Tinnemans, Paul; Vlieg, Elias |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 1 |
Pages of publication | 38 - 42 |
a | 11.7602 ± 0.0005 Å |
b | 13.8957 ± 0.0006 Å |
c | 11.4352 ± 0.0005 Å |
α | 90° |
β | 118.642 ± 0.002° |
γ | 90° |
Cell volume | 1640.03 ± 0.13 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 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 | 0.0531 |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for significantly intense reflections | 0.116 |
Weighted residual factors for all reflections included in the refinement | 0.1255 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
212546 (current) | 2018-12-12 | cif/ hkl/ Adding structures of 2242776, 2242777, 2242778, 2242779 via cif-deposit CGI script. |
2242779.cif 2242779.hkl |
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Users of the data should acknowledge the original authors of the
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