Information card for entry 8106830

Structure parameters

• Formula: C29 H22 F6 O S2
• Calculated formula: C29 H22 F6 O S2
• Title of publication: Crystal structure of photochromic 1-(2-methyl-5-phenyl-3-thienyl-2-[2-methyl-5-(4-ethoxylphenyl)-3-thienyl] 3,3,4,4,5,5-hexafluoro-cyclopent-1-ene, C29H22F6OS2
• Authors of publication: Fan, Congbin; Fu, Yinglong; Pu, Shouzhi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 215 - 217
• a: 6.4504 ± 0.0002 Å
• b: 16.9752 ± 0.0004 Å
• c: 22.8762 ± 0.0006 Å
• α: 90°
• β: 91.779 ± 0.001°
• γ: 90°
• Cell volume: 2503.66 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No