Information card for entry 7130915

Structure parameters

• Formula: C9 H8 Cl N O S
• Calculated formula: C9 H8 Cl N 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: 4.2898 ± 0.0004 Å
• b: 10.1017 ± 0.0009 Å
• c: 21.2306 ± 0.0019 Å
• α: 90°
• β: 92.654 ± 0.007°
• γ: 90°
• Cell volume: 919.03 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No