Information card for entry 7222376

Structure parameters

• Formula: C20 H18 O2 S3
• Calculated formula: C20 H18 O2 S3
• SMILES: S1(=O)(=O)c2ccccc2C(=C1c1c(sc(c1)C)C)c1cc(sc1C)C
• Title of publication: Substitution effect on photochromic properties of benzo[b]thiophene-1,1-dioxide based diarylethenes
• Authors of publication: Chen, Shangjun; Li, Wenlong; Li, Xin; Zhu, Weihong
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.244 ± 0.0011 Å
• b: 21.127 ± 0.003 Å
• c: 10.5457 ± 0.0012 Å
• α: 90°
• β: 114.69 ± 0.002°
• γ: 90°
• Cell volume: 1871.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0915
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No