Information card for entry 2220666

Structure parameters

• Chemical name: 1,4-Bis(imidazol-1-yl)benzene‒terephthalic acid (1/1)
• Formula: C20 H16 N4 O4
• Calculated formula: C20 H16 N4 O4
• SMILES: c1ncn(c1)c1ccc(cc1)n1cncc1.OC(=O)c1ccc(cc1)C(=O)O
• Title of publication: 1,4-Bis(imidazol-1-yl)benzene‒terephthalic acid (1/1)
• Authors of publication: Zhang, Shiyong; Tang, Yurong; Mao, Zhihua; Li, Mingliang; Lan, Jingbo; Su, Xiaoyu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o26
• a: 5.278 ± 0.0017 Å
• b: 10.599 ± 0.005 Å
• c: 15.449 ± 0.005 Å
• α: 90°
• β: 91.17 ± 0.03°
• γ: 90°
• Cell volume: 864.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes