Information card for entry 7051924

Structure parameters

• Chemical name: cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1,2-bis(4-pyridyl)ethane - 1,4-bis(4-pyridyl)butane - o-chlorotoluene
• Formula: C63 H71 Cl N6 O12
• Calculated formula: C63 H71 Cl N6 O12
• 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: 5.7053 ± 0.0005 Å
• b: 14.1098 ± 0.0013 Å
• c: 18.266 ± 0.0016 Å
• α: 86.062 ± 0.001°
• β: 83.13 ± 0.001°
• γ: 81.92 ± 0.001°
• Cell volume: 1443.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No