Information card for entry 4341146

Structure parameters

• Formula: C21 H38 B3 Ru2 S2
• Calculated formula: C21 H38 B3 Ru2 S2
• SMILES: C[c]12[c]3([c]4([c]5([c]1(C)[Ru]16782345[B]23([BH]45([BH2]([Ru]9%10%11%12624([c]2([c]%12([c]%11([c]%10([c]92C)C)C)C)C)[H]8)[H]5)[H]3)([S]=C[S]1)[H]7)C)C)C
• Title of publication: Chemistry of diruthenium analogue of pentaborane(9) with heterocumulenes: toward novel trimetallic cubane-type clusters.
• Authors of publication: Anju, R. S.; Saha, Koushik; Mondal, Bijan; Dorcet, Vincent; Roisnel, Thierry; Halet, Jean-Francois; Ghosh, Sundargopal
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10527 - 10535
• a: 8.5324 ± 0.0004 Å
• b: 13.7662 ± 0.0007 Å
• c: 21.9638 ± 0.0009 Å
• α: 90°
• β: 99.743 ± 0.001°
• γ: 90°
• Cell volume: 2542.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No