Information card for entry 4518337

Structure parameters

• Formula: C18 H15 N O3 S2
• Calculated formula: C18 H15 N O3 S2
• Title of publication: Highly Efficient Iridium-Based Photosensitizers for Thia-Paternò‒Büchi Reaction and Aza-Photocyclization
• Authors of publication: He, Jian; Bai, Zhi-Qin; Yuan, Pan-Feng; Wu, Li-Zhu; Liu, Qiang
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 446 - 455
• a: 10.5004 ± 0.0006 Å
• b: 9.9404 ± 0.0005 Å
• c: 16.6691 ± 0.001 Å
• α: 90°
• β: 106.602 ± 0.006°
• γ: 90°
• Cell volume: 1667.36 ± 0.17 ų
• Cell temperature: 293.75 ± 0.1 K
• Ambient diffraction temperature: 293.75 ± 0.1 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: 0.0711
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No