Information card for entry 4504078

Structure parameters

• Chemical name: 2,6-bis[(imidazol-1-yl)methyl]-4-methylphenol-oxalic acid
• Formula: C17 H18 N4 O5
• Calculated formula: C17 H18 N4 O5
• SMILES: Oc1c(cc(cc1Cn1cncc1)C)Cn1c[nH+]cc1.O=C([O-])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: 7.317 ± 0.003 Å
• b: 19.835 ± 0.009 Å
• c: 11.93 ± 0.003 Å
• α: 90°
• β: 94.86 ± 0.03°
• γ: 90°
• Cell volume: 1725.2 ± 1.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No