Information card for entry 7112521

Structure parameters

• Formula: C28 H20 N2 O2 S3
• Calculated formula: C28 H20 N2 O2 S3
• SMILES: c12ccccc1C(=C(c1c(C)sc(c3ccccc3)n1)S2(=O)=O)c1c(C)sc(c2ccccc2)n1
• Title of publication: A novel gated photochromic reactivity controlled by complexation/dissociation with BF3.
• Authors of publication: Wu, Yue; Chen, Shangjun; Yang, Yuheng; Zhang, Qiong; Xie, Yongshu; Tian, He; Zhu, Weihong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 528 - 530
• a: 14.2273 ± 0.0013 Å
• b: 13.0726 ± 0.0012 Å
• c: 14.5059 ± 0.0013 Å
• α: 90°
• β: 109.866 ± 0.002°
• γ: 90°
• Cell volume: 2537.4 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No