Information card for entry 4123760

Structure parameters

• Formula: C27 H18 N2 O S3
• Calculated formula: C27 H18 N2 O S3
• SMILES: s1c2ccccc2c(c1c1nc(sc1)c1ccccc1)c1nc(sc1OC)c1ccccc1
• Title of publication: Self-Contained Photoacid Generator Triggered by Photocyclization of Triangle Terarylene Backbone.
• Authors of publication: Nakashima, Takuya; Tsuchie, Kenta; Kanazawa, Rui; Li, Ruiji; Iijima, Shunsuke; Galangau, Olivier; Nakagawa, Hisako; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro; Kawai, Tsuyoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 22
• Pages of publication: 7023 - 7026
• a: 11.7242 ± 0.0002 Å
• b: 8.21002 ± 0.0001 Å
• c: 46.3771 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4464.07 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No