Information card for entry 7235105

Structure parameters

• Chemical name: cimetidinium fumarate acetonitrile solvate
• Formula: C15 H21.5 N6.5 O4 S
• Calculated formula: C15 H21.5 N6.5 O4 S
• Title of publication: Mechanochemistryvs.solution growth: striking differences in bench stability of a cimetidine salt based on a synthetic method
• Authors of publication: Ayoub, Ghada; Štrukil, Vjekoslav; Fábián, László; Mottillo, Cristina; Bao, Huizhi; Murata, Yasujiro; Moores, Audrey; Margetić, Davor; Eckert-Maksić, Mirjana; Friščić, Tomislav
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 45
• Pages of publication: 7242
• a: 13.7835 ± 0.0012 Å
• b: 8.0156 ± 0.0007 Å
• c: 18.7113 ± 0.0016 Å
• α: 90°
• β: 107.462 ± 0.001°
• γ: 90°
• Cell volume: 1972 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No