Information card for entry 4070621

Structure parameters

• Formula: C23 H26 B N7 O Ru S3
• Calculated formula: C23 H26 B N7 O Ru S3
• SMILES: [Ru]123([S]=c4n(ccn4C)[B]3(n3c(=[S]1)n(cc3)C)n1c(=[S]2)n(cc1)C)(C#[N]c1c(cc(cc1C)C)C)C#[O]
• Title of publication: Synthesis of the Ruthenaboratranes [Ru(CS)(PPh3){B(mt)3}](Ru\ρightarrow B)8and [Ru(CO)(CNR){B(mt)3}](Ru→B)8(mt = methimazolyl, R =tBu, C6H3Me2-2,6, C6H2Me3-2,4,6)
• Authors of publication: Crossley, Ian R.; Foreman, Mark R. St.-J.; Hill, Anthony F.; Owen, Gareth R.; White, Andrew J. P.; Williams, David J.; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 381
• a: 25.124 ± 0.0006 Å
• b: 13.124 ± 0.0002 Å
• c: 16.4268 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5416.37 ± 0.18 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0266
• Weighted residual factors for all reflections included in the refinement: 0.0266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No