Information card for entry 4078890

Structure parameters

• Formula: C22 H29 B N6 O Ru S2
• Calculated formula: C22 H29 B N6 O Ru S2
• SMILES: [Ru]12345([S]=c6n(ccn6[BH](n6c(=[S]1)n(cc6)C)n1nccc1)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#[O]
• 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: 40.061 ± 0.002 Å
• b: 13.1846 ± 0.0008 Å
• c: 9.6673 ± 0.0006 Å
• α: 90°
• β: 92.534 ± 0.001°
• γ: 90°
• Cell volume: 5101.2 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No