Information card for entry 8106400

Structure parameters

• Formula: C26 H18 F2 N2 O3 S
• Calculated formula: C26 H18 F2 N2 O3 S
• SMILES: c1(c(cccc1)F)/C=C1/C(=O)/C(=C/c2ccc(cc2)C#N)CN(C1)S(=O)(=O)c1ccc(cc1)F
• Title of publication: Crystal structure of 4-((E)-((E)-5-(2-fluorobenzylidene)-1-((4-fluorophenyl)sulfonyl)-4-oxopiperidin-3-ylidene)methyl)benzonitrile, C26H18F2N2O3S
• Authors of publication: Liu, Lian-Dong; Liu, Shu-Lian; Hou, Gui-Ge
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 6
• Pages of publication: 1063 - 1065
• a: 8.412 ± 0.003 Å
• b: 22.056 ± 0.008 Å
• c: 12.125 ± 0.004 Å
• α: 90°
• β: 102.316 ± 0.005°
• γ: 90°
• Cell volume: 2197.8 ± 1.3 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: 0.067
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No