Information card for entry 7119304

Structure parameters

• Formula: C22 H18 O4 S
• Calculated formula: C22 H18 O4 S
• SMILES: C1(=C(c2c(cccc2)S1(=O)=O)c1ccc(cc1)OC)c1ccc(cc1)OC
• Title of publication: A novel aggregation-induced emission platform from 2,3-diphenylbenzo[b]thiophene S,S-dioxide.
• Authors of publication: Guo, Jingjing; Hu, Shimin; Luo, Wenwen; Hu, Rongrong; Qin, Anjun; Zhao, Zujin; Tang, Ben Zhong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1463 - 1466
• a: 9.6225 ± 0.0009 Å
• b: 10.5635 ± 0.0009 Å
• c: 10.9316 ± 0.0009 Å
• α: 63.981 ± 0.002°
• β: 64.608 ± 0.003°
• γ: 78.743 ± 0.003°
• Cell volume: 902.05 ± 0.14 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.1146
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No