Information card for entry 4078886

Structure parameters

• Formula: C21 H29 B N6 Ru S2
• Calculated formula: C21 H29 B N6 Ru S2
• SMILES: [Ru]12345([S]=c6n([BH](n7c(=[S]1)n(cc7)C)n1nccc1)ccn6C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Mixed-Sandwich (Cp*/(HMB))Ru Complexes Containing Bis(methimazolyl)(pyrazolyl)borate (Cp* = η5-C5Me5, HMB = η6-C6Me6)
• Authors of publication: Kuan, Seah Ling; Leong, Weng Kee; Webster, Richard D.; Goh, Lai Yoong
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5159
• a: 11.2294 ± 0.0007 Å
• b: 15.0839 ± 0.001 Å
• c: 14.5169 ± 0.0009 Å
• α: 90°
• β: 107.908 ± 0.001°
• γ: 90°
• Cell volume: 2339.8 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No