Information card for entry 7235107

Structure parameters

• Common name: cimetidinium fumarate
• Chemical name: cimetidinium fumarate polymorph 2
• Formula: C14 H20 N6 O4 S
• Calculated formula: C14 H20 N6 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: 13.77 ± 0.001 Å
• b: 8.0432 ± 0.0005 Å
• c: 18.9493 ± 0.001 Å
• α: 90°
• β: 107.419 ± 0.004°
• γ: 90°
• Cell volume: 2002.5 ± 0.2 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
• RFsqd: 0.05417
• Goodness-of-fit parameter for all reflections: 1.14
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No