Information card for entry 2218086

Structure parameters

• Chemical name: Terephthalic acid‒2,2'-dimethyl-1,1'-(butane-1,4-diyl)dibenzimidazole (2/3)
• Formula: C76 H78 N12 O8
• Calculated formula: C76 H78 N12 O8
• SMILES: OC(=O)c1ccc(cc1)C(=O)O.OC(=O)c1ccc(cc1)C(=O)O.Cc1nc2c(n1CCCCn1c(C)nc3c1cccc3)cccc2.Cc1nc2c(n1CCCCn1c(C)nc3c1cccc3)cccc2.Cc1nc2c(n1CCCCn1c(C)nc3c1cccc3)cccc2
• Title of publication: Terephthalic acid‒2,2'-dimethyl-1,1'-(butane-1,4-diyl)dibenzimidazole (2/3)
• Authors of publication: Jiang, Hui; Dong, Xian-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o838
• a: 9.225 ± 0.005 Å
• b: 12.298 ± 0.008 Å
• c: 14.883 ± 0.007 Å
• α: 87.17 ± 0.02°
• β: 87.768 ± 0.016°
• γ: 89.33 ± 0.02°
• Cell volume: 1685 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1536
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes