Information card for entry 3500062

Structure parameters

• Formula: C10 H16 N6 S
• Calculated formula: C10 H16 N6 S
• Title of publication: Rietveld refinement of the crystal structure of cimetidine from synchrotron data
• Authors of publication: Armel Le Bail
• Journal of publication: Personal communication to COD
• Year of publication: 2016
• a: 10.69885 ± 0.00007 Å
• b: 18.81823 ± 0.00013 Å
• c: 6.82475 ± 0.00004 Å
• α: 90°
• β: 111.285 ± 0.0003°
• γ: 90°
• Cell volume: 1280.32 ± 0.015 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• 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: 5.8449
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.52904 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No