Information card for entry 4505254

Structure parameters

• Chemical name: cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1,2-bis(4-pyridyl)ethane - 1,4-bis(4-pyridyl)butane - p-xylene
• Formula: C32 H37 N3 O6
• Calculated formula: C32 H37 N3 O6
• Title of publication: Three-Component Carboxylic Acid−Bipyridine Lattice Inclusion Host. Supramolecular Synthesis of Ternary Cocrystals
• Authors of publication: Bhogala, Balakrishna R.; Basavoju, Srinivas; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1683
• a: 5.711 ± 0.0004 Å
• b: 14.1003 ± 0.001 Å
• c: 18.396 ± 0.0013 Å
• α: 86.1 ± 0.001°
• β: 84.56 ± 0.001°
• γ: 82.123 ± 0.001°
• Cell volume: 1458.51 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No