Information card for entry 7130913

Structure parameters

• Formula: C13 H10 N2 O S
• Calculated formula: C13 H10 N2 O 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: 8.4192 ± 0.0005 Å
• b: 8.7045 ± 0.0005 Å
• c: 8.7097 ± 0.0005 Å
• α: 83.598 ± 0.002°
• β: 65.26 ± 0.002°
• γ: 73.566 ± 0.002°
• Cell volume: 556 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No