Information card for entry 4512417

Structure parameters

• Formula: C56 H52 N10 O10
• Calculated formula: C56 H52 N10 O10
• SMILES: c1ncc(cc1c1nc2c(cccc2)n1C)c1n(c2c(cccc2)n1)C.c1(cc(C(=O)O)c(cc1C(=O)O)C(=O)O)C(=O)O.C(O)C.c1c(cc(cn1)c1n(c2c(cccc2)n1)C)c1n(c2c(cccc2)n1)C.C(C)O
• Title of publication: Cocrystals and Salts of Pyridine-3,5-bis(1-methyl-benzimidazole-2-yl) with Pyromellitic Acid: Aromatic Guest Inclusion and Separation via Benzimidazole‒Carboxylic Acid Heterosynthon
• Authors of publication: Dey, Avishek; Bera, Saibal; Biradha, Kumar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 318
• a: 7.59 ± 0.003 Å
• b: 11.339 ± 0.005 Å
• c: 15.138 ± 0.006 Å
• α: 76.868 ± 0.014°
• β: 89.863 ± 0.013°
• γ: 75.754 ± 0.013°
• Cell volume: 1227.8 ± 0.9 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: 0.1793
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No