Information card for entry 2019672

Structure parameters

• Chemical name: (1<i>RS</i>,2<i>SR</i>,3<i>SR</i>,4<i>RS</i>,5<i>RS</i>)-3,5-Bis(4-chlorophenyl)-2,4-bis(pyridine-2-carbonyl)-1-(pyridin-2-yl)cyclohexanol acetone 0.951-solvate
• Formula: C37.853 H32.706 Cl2 N3 O3.951
• Calculated formula: C37.853 H32.706 Cl2 N3 O3.951
• Title of publication: Three closely-related cyclohexanols (C~35~H~27~<i>X</i>~2~N~3~O~3~; <i>X</i> = F, Cl or Br): similar molecular structures but different crystal structures
• Authors of publication: Samshuddin, Seranthimata; Jasinski, Jerry P.; Butcher, Ray J.; Neuhardt, Elizabeth A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 953 - 959
• a: 16.5446 ± 0.0006 Å
• b: 53.4204 ± 0.0017 Å
• c: 15.5857 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13774.9 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes