Information card for entry 7130916

Structure parameters

• Formula: C23 H23 N3 O3 S2
• Calculated formula: C23 H23 N3 O3 S2
• 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: 11.755 ± 0.016 Å
• b: 7.717 ± 0.01 Å
• c: 24.95 ± 0.03 Å
• α: 90°
• β: 93.228 ± 0.017°
• γ: 90°
• Cell volume: 2260 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1613
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2295
• Weighted residual factors for all reflections included in the refinement: 0.2685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No