Information card for entry 4505223

Structure parameters

• Common name: 2:3 co-crystal Form II of Trimesic acid and 1,2-bis(4-pyridyl)ethane
• Chemical name: 2:3 co-crystal Form II 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: c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.c1nccc(c1)CCc1ccncc1.c1(ccncc1)CCc1ccncc1.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.c1cc(ccn1)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: 10.344 ± 0.002 Å
• b: 12.313 ± 0.002 Å
• c: 18.914 ± 0.004 Å
• α: 90°
• β: 94.309 ± 0.004°
• γ: 90°
• Cell volume: 2402.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No