Information card for entry 1554626

Structure parameters

• Formula: C48 H59 B Fe Ru S3
• Calculated formula: C48 H59 B Fe Ru S3
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[c]12([c]3([c]4([c]5([c]1(C)[Fe]162345[S]2CC[S]6CC[S]1[RuH]13452[c]2([c]1([c]3([c]4([c]52C)C)C)C)C)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: 15.5349 ± 0.0004 Å
• b: 15.8332 ± 0.0005 Å
• c: 18.3897 ± 0.0005 Å
• α: 90°
• β: 90.694 ± 0.001°
• γ: 90°
• Cell volume: 4522.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No