Information card for entry 2013792

Structure parameters

• Formula: C10 H16 Cl2 N2 O2
• Calculated formula: C10 H16 Cl2 N2 O2
• SMILES: C[N+](C)(C)NC(=O)c1ccc(cc1)Cl.[Cl-].O
• Title of publication: 4-Chloro-<i>N</i>-(trimethylammonio)benzamide chloride monohydrate
• Authors of publication: Muir, Kenneth W.; Morris, David G.; Chii, Cindy Ong Woei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o125 - o126
• a: 7.0302 ± 0.0002 Å
• b: 9.9377 ± 0.0002 Å
• c: 17.8571 ± 0.0005 Å
• α: 90°
• β: 98.279 ± 0.001°
• γ: 90°
• Cell volume: 1234.57 ± 0.06 ų
• Cell 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 significantly intense reflections: 0.0295
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes