Information card for entry 8105845

Structure parameters

• Formula: C27 H18 F N3 O3 S
• Calculated formula: C27 H18 F N3 O3 S
• Title of publication: Crystal structure of (3E,5E)-3,5-bis(4-cyanobenzylidene)-1-((4-fluorophenyl)sulfonyl)piperidin-4-one, C27H18FN3O3S
• Authors of publication: Li, Xiao-Yan; Meng, Qing-Guo; Hou, Gui-Ge
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 771 - 773
• a: 8.091 ± 0.006 Å
• b: 42.84 ± 0.03 Å
• c: 7.096 ± 0.006 Å
• α: 90°
• β: 107.806 ± 0.01°
• γ: 90°
• Cell volume: 2342 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1109
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No