Information card for entry 2200924

Structure parameters

• Formula: C7 H11 Cl N O4 P
• Calculated formula: C7 H11 Cl N O4 P
• SMILES: P(=O)(O)(O)[O-].Clc1cc(c([NH3+])cc1)C
• Title of publication: 4-Chloro-2-methylanilinium dihydrogenphosphate
• Authors of publication: Fábry, Jan; Krupková, Radmila; Studnička, Václav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o105 - o107
• a: 16.603 ± 0.004 Å
• b: 8.339 ± 0.003 Å
• c: 7.903 ± 0.004 Å
• α: 90°
• β: 103.76 ± 0.06°
• γ: 90°
• Cell volume: 1062.8 ± 0.8 ų
• Cell temperature: 290 ± 1 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: 0.1769
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.710688 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes