Information card for entry 7243476

Structure parameters

• Common name: Clotrimazole 3,5-Dinitrobenzoate
• Chemical name: 1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazol-3-ium 3,5-Dinitrobenzoate
• Formula: C31 H27 Cl N4 O7
• Calculated formula: C31 H27 Cl N4 O7
• Title of publication: Multicomponent crystals of clotrimazole: a combined theoretical and experimental study
• Authors of publication: Li, Chang; Wu, Di; Li, Jiulong; Ji, Xu; Qi, Luguang; Sun, Qin; Wang, Aiyu; Xie, Chuang; Gong, Junbo; Chen, Wei
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 39
• Pages of publication: 6977 - 6993
• a: 8.8976 ± 0.0004 Å
• b: 12.8529 ± 0.0007 Å
• c: 13.9071 ± 0.0007 Å
• α: 102.931 ± 0.004°
• β: 98.041 ± 0.004°
• γ: 106.569 ± 0.004°
• Cell volume: 1449.97 ± 0.14 ų
• Cell temperature: 294.15 K
• Ambient diffraction temperature: 294.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No