Information card for entry 7243468

Structure parameters

• Common name: Clotrimazole 2,4-dicarboxybenzoate
• Chemical name: 1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazol-3-ium 2,4-dicarboxybenzoate
• Formula: C31 H23 Cl N2 O6
• Calculated formula: C31 H23 Cl N2 O6
• SMILES: Clc1c(cccc1)C(n1c[nH+]cc1)(c1ccccc1)c1ccccc1.O=C(O)c1ccc(c(c1)C(=O)O)C(=O)[O-]
• 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: 9.0827 ± 0.0004 Å
• b: 9.5303 ± 0.0005 Å
• c: 15.2656 ± 0.0005 Å
• α: 81.275 ± 0.004°
• β: 78.069 ± 0.003°
• γ: 85.015 ± 0.004°
• Cell volume: 1275.79 ± 0.1 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: 0.041
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No