Information card for entry 2020740

Structure parameters

• Common name: 4-aminophenylarsonic acid hydrochloride
• Chemical name: 4-Arsonoanilinium chloride
• Formula: C6 H9 As Cl N O3
• Calculated formula: C6 H9 As Cl N O3
• SMILES: [As](O)(=O)(O)c1ccc([NH3+])cc1.[Cl-]
• Title of publication: Unusual 4-arsonoanilinium cationic species in the hydrochloride salt of (4-aminophenyl)arsonic acid and formed in the reaction of the acid with copper(II) sulfate, copper(II) chloride and cadmium chloride
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• a: 16.6534 ± 0.0008 Å
• b: 7.4129 ± 0.0003 Å
• c: 7.6073 ± 0.0004 Å
• α: 90°
• β: 97.795 ± 0.004°
• γ: 90°
• Cell volume: 930.44 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes