Information card for entry 4505255

Structure parameters

• Chemical name: cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1,2-bis(4-pyridyl-N-oxy)ethylene - 4,4'-bipyridine
• Formula: C20 H21 N2 O7
• Calculated formula: C20 H21 N2 O7
• 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: 6.1002 ± 0.0012 Å
• b: 12.531 ± 0.003 Å
• c: 25.138 ± 0.005 Å
• α: 90°
• β: 93.73 ± 0.03°
• γ: 90°
• Cell volume: 1917.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1171
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No