Information card for entry 4505222

Structure parameters

• Common name: 2:3 co-crystal Form I of Trimesic acid and 1,2-bis(4-pyridyl)ethane
• Chemical name: 2:3 co-crystal Form I of Benzene-1,3,5-tricarboxylic acid and 1,2-bis(4-pyridyl)ethane
• Formula: C54 H48 N6 O12
• Calculated formula: C54 H48 N6 O12
• SMILES: O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1
• Title of publication: 18-Fold Interpenetration and Concomitant Polymorphism in the 2:3 Co-Crystal of Trimesic Acid and 1,2-Bis(4-pyridyl)ethane†
• Authors of publication: Shattock, Tanise R.; Vishweshwar, Peddy; Wang, Zhenqiang; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2046
• a: 19.27 ± 0.003 Å
• b: 19.906 ± 0.003 Å
• c: 25.249 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9685 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No