Information card for entry 4066165

Structure parameters

• Formula: C40 H56 Ru3
• Calculated formula: C40 H56 Ru3
• SMILES: [Ru]12345678([Ru]9%10%11%12%13%14%15([Ru]%16%17%18%19%201(C2%14)([H]%15)([C]3(C)=[C]9%19c1ccccc1)[c]1([c]%20([c]%16([c]%17([c]%181C)C)C)C)C)([H]8)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C
• Title of publication: Direct Arylation of a Cluster-Bound Alkyne Ligand with Benzene†
• Authors of publication: Takao, Toshiro; Moriya, Makoto; Kajigaya, Mana; Suzuki, Hiroharu
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4770
• a: 25.106 ± 0.004 Å
• b: 11.6225 ± 0.0014 Å
• c: 25.482 ± 0.004 Å
• α: 90°
• β: 102.892 ± 0.006°
• γ: 90°
• Cell volume: 7248.1 ± 1.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No