Information card for entry 7130919

Structure parameters

• Formula: C14 H11 N O2 S
• Calculated formula: C14 H11 N O2 S
• Title of publication: Catalytic O2 Activation toward Oxidative N-S Bond Formation by a Thiolato Fe(III) Complex
• Authors of publication: Hsieh, Chang-Chih; Li, Cheng-Yao; Chiang, Ming-Hsi; Horng, Yih-Chern
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.297 ± 0.0004 Å
• b: 8.297 ± 0.0004 Å
• c: 59.074 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3521.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.601
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No