Information card for entry 8105419

Structure parameters

• Formula: C24 H15 F6 N S
• Calculated formula: C24 H15 F6 N S
• SMILES: c1ccc2c(n1)c(c(cc2)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc2c1cccc2)C
• Title of publication: Structure of 7-(3,3,4,4,5,5-hexafluoro-2-(2-methylbenzo[b]thiophen-3-yl)cyclopent-1-en-1-yl)-8-methylquinoline, C24H15F6NS
• Authors of publication: Kou, Jianlan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1195 - 1197
• a: 10.5279 ± 0.0011 Å
• b: 21.242 ± 0.002 Å
• c: 10.7096 ± 0.0011 Å
• α: 90°
• β: 119.185 ± 0.001°
• γ: 90°
• Cell volume: 2091 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No