Information card for entry 4504079

Structure parameters

• Chemical name: 2,6-bis[(imidazol-1-yl)methyl]-4-methylphenol-isophthalic acid
• Formula: C23 H22 N4 O5
• Calculated formula: C23 H22 N4 O5
• SMILES: Oc1c(cc(cc1Cn1cncc1)C)Cn1cncc1.OC(=O)c1cccc(c1)C(=O)O
• Title of publication: Supramolecular Assemblies of Multifunctional Diimidazole and Dicarboxylic Acids via Various Hydrogen Bonds and X···π (X = π, CH) Interactions
• Authors of publication: Wang, Wen-Hai; Xi, Pei-Hua; Su, Xiao-Yu; Lan, Jing-Bo; Mao, Zhi-Hua; You, Jing-Song; Xie, Ru-Gang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 741
• a: 7.319 ± 0.004 Å
• b: 11.978 ± 0.005 Å
• c: 12.368 ± 0.008 Å
• α: 107.28 ± 0.04°
• β: 95.95 ± 0.05°
• γ: 90.14 ± 0.04°
• Cell volume: 1029.1 ± 1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No