Information card for entry 7051919

Structure parameters

• Chemical name: cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1,2-bis(4-pyridyl)ethane - 1-bromo-1,2-bis(4-pyridyl)ethylene - 1,2-dibromo-1,2-bis(4-pyridyl)ethane
• Formula: C27 H29 Br1.18 N3 O6
• Calculated formula: C27 H29 Br1.182 N3 O6
• 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: 11.328 ± 0.003 Å
• b: 11.837 ± 0.003 Å
• c: 20.015 ± 0.005 Å
• α: 90°
• β: 94.448 ± 0.004°
• γ: 90°
• Cell volume: 2675.7 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No