Information card for entry 2214548

Structure parameters

• Common name: 4-chloroaniliniun hydrogen L-(+)-tartrate monohydrate
• Chemical name: 4-chloroanilinium hydrogen (2R,3R)-tartrate monohydrate
• Formula: C10 H14 Cl N O7
• Calculated formula: C10 H14 Cl N O7
• SMILES: Clc1ccc([NH3+])cc1.OC(=O)[C@H](O)[C@@H](O)C(=O)[O-].O
• Title of publication: 4-Chloroanilinium hydrogen (2<i>R</i>,3<i>R</i>)-tartrate monohydrate
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3432 - o3433
• a: 7.3437 ± 0.0015 Å
• b: 10.85 ± 0.002 Å
• c: 15.971 ± 0.003 Å
• α: 90°
• β: 97.88 ± 0.004°
• γ: 90°
• Cell volume: 1260.5 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes