Information card for entry 1554625

Structure parameters

• Formula: C47 H56 B Co Fe S3
• Calculated formula: C47 H56 B Co Fe S3
• SMILES: [Co]123456([Fe]789%10%11%12([S]1CC[S]8CC[S]27)[c]1([c]9([c]%11(C)[c]%12[c]%101C)C)C)[c]1([c]6([c]4([c]3([c]51C)C)C)C)C.c1cc(ccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 20.576 ± 0.002 Å
• b: 16.9755 ± 0.0019 Å
• c: 12.0227 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4199.4 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No