Information card for entry 2204454

Structure parameters

• 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 ų
• 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