Information card for entry 4512421

Structure parameters

• Formula: C76 H60 N10 O18
• Calculated formula: C62 H50 N10 O18
• SMILES: c1(cncc(c1)c1nc2c(cccc2)n1C)c1[nH]c2c(cccc2)[n+]1C.O.c1(C(=O)O)cc(c(cc1C(=O)[O-])C(=O)O)C(=O)[O-].c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O)C(=O)O.c1c(cc(cn1)c1[nH]c2c(cccc2)[n+]1C)c1nc2c(cccc2)n1C.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: 10.651 ± 0.004 Å
• b: 11.362 ± 0.004 Å
• c: 14.732 ± 0.005 Å
• α: 96.914 ± 0.01°
• β: 96.252 ± 0.01°
• γ: 110.223 ± 0.01°
• Cell volume: 1638.9 ± 1 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: 0.1908
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.2057
• Weighted residual factors for all reflections included in the refinement: 0.2571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No