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Information card for entry 2204454
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| Coordinates | 2204454.cif |
|---|---|
| Structure factors | 2204454.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Chlorobenzoic acid N,N-dimethylformamide solvate |
|---|---|
| Formula | C10 H12 Cl N O3 |
| Calculated formula | C10 H12 Cl N O3 |
| SMILES | Clc1ccc(cc1)C(=O)O.O=CN(C)C |
| Title of publication | 4-Chlorobenzoic acid <i>N,N</i>-dimethylformamide solvate |
| Authors of publication | Xu, Xuelian; Kennedy, Alan R.; Florence, Alastair J.; Shankland, Norman |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 11 |
| Pages of publication | o1950 - o1951 |
| a | 6.1269 ± 0.0002 Å |
| b | 14.6159 ± 0.0005 Å |
| c | 12.6541 ± 0.0004 Å |
| α | 90° |
| β | 103.228 ± 0.002° |
| γ | 90° |
| Cell volume | 1103.11 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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