Information card for entry 4066702

Structure parameters

• Formula: C39 H29 B O5 Ru
• Calculated formula: C39 H29 B O5 Ru
• SMILES: [Ru]1234(B5Oc6c(O5)cccc6)([c]5(O)[c]1([c]2([c]3([c]45c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)(C#[O])C#[O]
• Title of publication: Synthesis of Ruthenium Boryl Analogues of the Shvo Metal-Ligand Bifunctional Catalyst.
• Authors of publication: Koren-Selfridge, Liza; Query, Ian P.; Hanson, Joel A.; Isley, Nicholas A.; Guzei, Ilia A.; Clark, Timothy B.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3896 - 3900
• a: 10.2918 ± 0.0011 Å
• b: 17.2418 ± 0.0019 Å
• c: 35.581 ± 0.004 Å
• α: 90°
• β: 98.069 ± 0.002°
• γ: 90°
• Cell volume: 6251.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No