Information card for entry 7243469

Structure parameters

• Common name: Clotrimazole 3,5-dinitrosalicylate
• Chemical name: 1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazol-3-ium 2-hydroxy-3,5-dinitrobenzoate
• Formula: C29 H21 Cl N4 O7
• Calculated formula: C29 H21 Cl N4 O7
• SMILES: Clc1c(C(n2c[nH+]cc2)(c2ccccc2)c2ccccc2)cccc1.O=N(=O)c1cc(c(O)c(N(=O)=O)c1)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: 9.1618 ± 0.0007 Å
• b: 10.0986 ± 0.0008 Å
• c: 14.4711 ± 0.001 Å
• α: 80.377 ± 0.006°
• β: 78.44 ± 0.006°
• γ: 86.267 ± 0.006°
• Cell volume: 1292.58 ± 0.17 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: 0.1457
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No