Information card for entry 4512420

Structure parameters

• Formula: C82 H62 N10 O18
• Calculated formula: C62 H50 N10 O18
• SMILES: c1c(cncc1c1[nH]c2c(cccc2)[n+]1C)c1nc2c(cccc2)n1C.c1(cc(c(cc1C(=O)O)C(=O)O)C(=O)O)C(=O)O.c1(c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O.O.c1c(cc(cn1)c1nc2c(cccc2)n1C)c1[nH]c2c(cccc2)[n+]1C.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: 10.635 ± 0.004 Å
• b: 11.379 ± 0.004 Å
• c: 14.71 ± 0.005 Å
• α: 97.52 ± 0.011°
• β: 97.062 ± 0.012°
• γ: 109.545 ± 0.011°
• Cell volume: 1636.4 ± 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: 0.1557
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No