Information card for entry 2013973

Structure parameters

• Chemical name: 3,3,4,4,5,5-Hexafluoro-1,2-bis(5-hydroxymethyl-2-methyl-3-thienyl)cyclopent-1- ene
• Formula: C17 H14 F6 O2 S2
• Calculated formula: C17 H14 F6 O2 S2
• SMILES: s1c(c(C2=C(C(F)(F)C(F)(F)C2(F)F)c2c(sc(c2)CO)C)cc1CO)C
• Title of publication: 3,3,4,4,5,5-Hexafluoro-1,2-bis(5-hydroxymethyl-2-methyl-3-thienyl)cyclopent-1-ene
• Authors of publication: Pu, Shou-Zhi; Zhang, Fu-Shi; Wang, Ru-Ji; Liang, Qiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o305 - o307
• a: 13.5688 ± 0.001 Å
• b: 7.5506 ± 0.0006 Å
• c: 18.0929 ± 0.0014 Å
• α: 90°
• β: 98.728 ± 0.002°
• γ: 90°
• Cell volume: 1832.2 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1182
• 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: Yes