Information card for entry 4133779

Structure parameters

• Formula: C31 H24 O S2
• Calculated formula: C31 H24 O S2
• SMILES: s1c(c(c2ccccc12)c1c(OC)ccc2ccccc12)c1c(sc(c1C)c1ccccc1)C
• Title of publication: Photo-Lewis Acid Generator Based on Radical-Free 6π Photo-Cyclization Reaction.
• Authors of publication: Mizutsu, Ryo; Asato, Ryosuke; Martin, Colin J.; Yamada, Mihoko; Nishikawa, Yoshiko; Katao, Shohei; Yamada, Miku; Nakashima, Takuya; Kawai, Tsuyoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 51
• Pages of publication: 20043 - 20047
• a: 14.7058 ± 0.0003 Å
• b: 10.8534 ± 0.0002 Å
• c: 16.2209 ± 0.0003 Å
• α: 90°
• β: 114.202 ± 0.008°
• γ: 90°
• Cell volume: 2361.43 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No