Information card for entry 7051927

Structure parameters

• Chemical name: cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1,2-bis(4-pyridyl)ethane - 1,4-bis(4-pyridyl)butane - benzylalcohol
• Formula: C63 H72 N6 O13
• Calculated formula: C65 H64.44 N6 O14
• Title of publication: Ternary and quaternary co-crystals of 1,3-cis,5-cis-cyclohexanetricarboxylic acid and 4,4′-bipyridines
• Authors of publication: Bhogala, Balakrishna R.; Nangia, Ashwini
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 800
• a: 5.7311 ± 0.0006 Å
• b: 18.4298 ± 0.0018 Å
• c: 27.577 ± 0.003 Å
• α: 94.3 ± 0.002°
• β: 91.509 ± 0.002°
• γ: 94.623 ± 0.002°
• Cell volume: 2893.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1612
• Residual factor for significantly intense reflections: 0.1128
• Weighted residual factors for significantly intense reflections: 0.2937
• Weighted residual factors for all reflections included in the refinement: 0.3377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No