Information card for entry 1554621

Structure parameters

• Formula: C14 H23 Co S3
• Calculated formula: C14 H23 Co S3
• SMILES: [Co]123456(SCC[S]1CCS2)[c]1([c]5([c]3([c]6([c]41C)C)C)C)C
• Title of publication: Biomimetic catalytic oxidative coupling of thiols using thiolate-bridged dinuclear metal complexes containing iron in water under mild conditions
• Authors of publication: Zhang, Yahui; Yang, Dawei; Li, Ying; Zhao, Xiangyu; Wang, Baomin; Qu, Jingping
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 6492
• a: 13.1028 ± 0.0009 Å
• b: 8.6112 ± 0.0006 Å
• c: 14.2219 ± 0.001 Å
• α: 90°
• β: 101.551 ± 0.0013°
• γ: 90°
• Cell volume: 1572.17 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No