Information card for entry 2225520

Structure parameters

• Chemical name: 4-Chloroanilinium hydrogen oxalate hemihydrate
• Formula: C8 H9 Cl N O4.5
• Calculated formula: C8 H9 Cl N O4.5
• SMILES: Clc1ccc([NH3+])cc1.O.O=C(C(=O)O)[O-]
• Title of publication: 4-Chloroanilinium hydrogen oxalate hemihydrate
• Authors of publication: Rahmouni, Hajer; Smirani, Wajda; Rzaigui, Mohamed; S. Al-Deyab, Salem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o993
• a: 26.739 ± 0.002 Å
• b: 5.701 ± 0.003 Å
• c: 13.859 ± 0.002 Å
• α: 90°
• β: 111.02 ± 0.03°
• γ: 90°
• Cell volume: 1972.1 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1487
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes