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Information card for entry 3500139
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| Coordinates | 3500139.cif |
|---|---|
| Structure factors | 3500139.hkl |
| Common name | Citalopram Hydrobromide |
|---|---|
| Chemical name | 3-(5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl)-N,N-dimethylpropan-1-aminium bromide |
| Formula | C20 H22 Br F N2 O |
| Calculated formula | C20 H22 Br F N2 O |
| Title of publication | Citalopram Hydrobromide |
| Authors of publication | Maris, Thierry |
| Journal of publication | Personal communication to COD |
| Year of publication | 2024 |
| a | 10.7719 ± 0.0002 Å |
| b | 32.7564 ± 0.0007 Å |
| c | 10.7808 ± 0.0002 Å |
| α | 90° |
| β | 91.063 ± 0.002° |
| γ | 90° |
| Cell volume | 3803.34 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| 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 |
|---|---|---|---|
| 296824 (current) | 2024-12-10 | cif/ hkl/ Adding structures of 3500139 via cif-deposit CGI script. |
3500139.cif 3500139.hkl |
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Users of the data should acknowledge the original authors of the
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