Information card for entry 2221005

Structure parameters

• Chemical name: 2,5-Dichloroanilinium chloride monohydrate
• Formula: C6 H8 Cl3 N O
• Calculated formula: C6 H8 Cl3 N O
• SMILES: Clc1c([NH3+])cc(Cl)cc1.O.[Cl-]
• Title of publication: 2,5-Dichloroanilinium chloride monohydrate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Saraswathi, B. S.; Terao, Hiromitsu; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o516
• a: 7.679 ± 0.001 Å
• b: 6.476 ± 0.001 Å
• c: 19.06 ± 0.005 Å
• α: 90°
• β: 96.95 ± 0.03°
• γ: 90°
• Cell volume: 940.9 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes