Information card for entry 7130918

Structure parameters

• Formula: C36 H43 Fe N6 O3 S2 a
• Calculated formula: C36 H43 Fe N6 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: 12.1106 ± 0.0007 Å
• b: 12.3582 ± 0.0006 Å
• c: 13.7051 ± 0.0008 Å
• α: 111.532 ± 0.003°
• β: 99.093 ± 0.003°
• γ: 108.092 ± 0.003°
• Cell volume: 1725.74 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No