Information card for entry 8102387

Structure parameters

• Formula: C28 H22 F6 N2 S2
• Calculated formula: C28 H22 F6 N2 S2
• SMILES: s1c2ccccc2c(c1CC)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc(c1)C=C(C#N)C#N)CCCCC
• Title of publication: Crystal structure of 1-(2-ethyl-3-benzothienyl)-2-[2-n-pentyl-5-(2,2-dicyanovinyl)-3-thienyl]perfluorocyclopentene, C28H22F6N2S2
• Authors of publication: Zhen Yang; Weijun Liu; Congbin Fan; Gang Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 2
• Pages of publication: 234
• a: 10.93 ± 0.005 Å
• b: 11.525 ± 0.006 Å
• c: 13.715 ± 0.006 Å
• α: 65.218 ± 0.006°
• β: 67.338 ± 0.006°
• γ: 64.912 ± 0.006°
• Cell volume: 1374.6 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.2482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No