Information card for entry 2224002

Structure parameters

• Chemical name: 1,4-Bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)benzene–terephthalic acid–water (1/1/4)
• Formula: C20 H28 N4 O8
• Calculated formula: C20 H28 N4 O8
• SMILES: C1CN=C(N1)c1ccc(cc1)C1=NCCN1.OC(=O)c1ccc(cc1)C(=O)O.O.O.O.O
• Title of publication: 1,4-Bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)benzene–terephthalic acid–water (1/1/4)
• Authors of publication: Shang, Shao-Ming; Li, Su-Yun; Ren, Chun-Xia; Wang, Xin; Lu, Lu-De
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2682 - o2683
• a: 7.9929 ± 0.0013 Å
• b: 16.847 ± 0.003 Å
• c: 7.9615 ± 0.0012 Å
• α: 90°
• β: 94.899 ± 0.003°
• γ: 90°
• Cell volume: 1068.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1591
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes