Information card for entry 2310006

Structure parameters

• Chemical name: 2-carboxy-4-methylanilinium chloride monohydride
• Formula: C8 H12 Cl N O3
• Calculated formula: C8 H12 Cl N O3
• SMILES: [Cl-].OC(=O)c1cc(ccc1[NH3+])C.O
• Title of publication: Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model
• Authors of publication: Dadda, Noureddine; Nassour, Ayoub; Guillot, Beno\?ît; Benali-Cherif, Nourredine; Jelsch, Christian
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 452 - 463
• a: 10.0511 ± 0.0045 Å
• b: 4.9629 ± 0.0017 Å
• c: 19.5625 ± 0.0154 Å
• α: 90°
• β: 96.772 ± 0.024°
• γ: 90°
• Cell volume: 969 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No