Information card for entry 7130922

Structure parameters

• Formula: C13 H9 N O2 S
• Calculated formula: C13 H9 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: 8.2595 ± 0.0004 Å
• b: 18.2546 ± 0.0008 Å
• c: 7.3234 ± 0.0004 Å
• α: 90°
• β: 102.049 ± 0.004°
• γ: 90°
• Cell volume: 1079.85 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No