Information card for entry 7243471

Structure parameters

• Common name: Clotrimazole 3-Nitrobenzoic acid
• Chemical name: 1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazole 3-Nitrobenzoic acid
• Formula: C29 H22 Cl N3 O4
• Calculated formula: C29 H22 Cl N3 O4
• 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: 8.7637 ± 0.0005 Å
• b: 9.2884 ± 0.0005 Å
• c: 15.7219 ± 0.0008 Å
• α: 106.107 ± 0.005°
• β: 103.639 ± 0.005°
• γ: 90.928 ± 0.005°
• Cell volume: 1190.29 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0958
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No