Information card for entry 1500024

Structure parameters

• Common name: bethanechol chloride
• Formula: C7 H17 Cl N2 O2
• Calculated formula: C7 H17 Cl N2 O2
• Title of publication: <i>Ab initio</i> structure determination of bethanechol chloride
• Authors of publication: Armel Le Bail
• Journal of publication: Powder Diffraction
• Year of publication: 2010
• Journal volume: 25
• a: 8.8749 ± 0.0003 Å
• b: 16.4118 ± 0.0007 Å
• c: 7.1373 ± 0.0003 Å
• α: 90°
• β: 93.8031 ± 0.001°
• γ: 90°
• Cell volume: 1037.28 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 R(I) for significantly intense reflections: 3.5799
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No