Information card for entry 7215296

Structure parameters

• Common name: 4-(1-Methyl-imidaozol-1-yl)benzoic Acid
• Formula: C11 H13 Cl N2 O3
• Calculated formula: C11 H11 Cl N2 O3
• SMILES: C(=O)(c1ccc(cc1)[n+]1cc[nH]c1C)O.[Cl-].O
• Title of publication: Acentric and chiral four-connected metal‒organic frameworks based on the racemic binaphthol-like chiral ligand of 4-(1-H(or methyl)-imidaozol-1-yl)benzoic acid
• Authors of publication: Cui, Ke-Hui; Yao, Shi-Yan; Li, Hai-Qin; Li, Yan-Tao; Zhao, Hai-Ping; Jiang, Chun-Jie; Tian, Yun-Qi
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3432
• a: 14.465 ± 0.008 Å
• b: 7.83 ± 0.004 Å
• c: 11.406 ± 0.006 Å
• α: 90°
• β: 111.139 ± 0.006°
• γ: 90°
• Cell volume: 1204.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No