Information card for entry 4310043

Structure parameters

• Formula: C25 H38 B Cl N6 O Ru S3
• Calculated formula: C25 H38 B Cl N6 O Ru S3
• SMILES: [Ru]1234567([S]=c8n(ccn8CC)[BH](n8c(=[S]1)n(CC)cc8)n1c(=[S]2)n(CC)cc1)[cH]1[cH]3[c]4(C)[cH]5[cH]6[c]71C(C)C.[Cl-].O
• Title of publication: Barriers to Racemization in C3-Symmetric Complexes Containing the Hydrotris(2-mercapto-1-ethylimidazolyl)borate (TmEt) Ligand
• Authors of publication: Philip J. Bailey; Alice Dawson; Chiara McCormack; Stephen A. Moggach; Iain D. H. Oswald; Simon Parsons; David W. H. Rankin; Andrew Turner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8884 - 8898
• a: 10.2524 ± 0.0014 Å
• b: 12.0839 ± 0.0016 Å
• c: 24.863 ± 0.003 Å
• α: 90°
• β: 91.353 ± 0.002°
• γ: 90°
• Cell volume: 3079.4 ± 0.7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 8
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No