Information card for entry 4512419

Structure parameters

• Formula: C78 H60 N10 O18
• Calculated formula: C78 H60 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.c1c2c3c(cc1)ccc1cccc(c31)cc2.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: 10.741 ± 0.003 Å
• b: 11.454 ± 0.003 Å
• c: 14.658 ± 0.004 Å
• α: 96.553 ± 0.008°
• β: 97.07 ± 0.008°
• γ: 111.233 ± 0.008°
• Cell volume: 1643.4 ± 0.8 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: 0.1215
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No