Information card for entry 8107435

Structure parameters

• Formula: C20 H14 F6 S2
• Calculated formula: C20 H14 F6 S2
• Title of publication: Crystal structure of photochromic 3-(5-(2,5-dimethylthiophen-3-yl)-2,2,3,3,4,4-hexafluorocyclopentyl)-2-methylbenzo[b]-thiophene, C20H14F6S2
• Authors of publication: Duan, Xianzhi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 343 - 344
• a: 8.6105 ± 0.0019 Å
• b: 11.027 ± 0.003 Å
• c: 11.485 ± 0.003 Å
• α: 87.191 ± 0.003°
• β: 69.13 ± 0.002°
• γ: 69.679 ± 0.002°
• Cell volume: 952 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No