Information card for entry 4077562

Structure parameters

• Chemical name: Carbonyl(p-tolylisocyanide)bis(catecolborate)bis(triphenylphosphine)ruthenium(II)
• Formula: C57 H45 B2 N O5 P2 Ru
• Calculated formula: C57 H45 B2 N O5 P2 Ru
• SMILES: [Ru]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(B1Oc2c(O1)cccc2)(B1Oc2c(O1)cccc2)(C#[O])C#[N]c1ccc(cc1)C
• Title of publication: Reactions ofcisandtransBcat, Aryl Osmium Complexes (cat = 1,2-O2C6H4). Bis(Bcat) Complexes of Osmium and Ruthenium and a Structural Comparison ofcisandtransIsomers of Os(Bcat)I(CO)2(PPh3)2
• Authors of publication: Rickard, Clifton E. F.; Roper, Warren R.; Williamson, Alex; Wright, L. James
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 4344
• a: 10.3153 ± 0.0003 Å
• b: 26.6868 ± 0.0009 Å
• c: 18.1026 ± 0.0005 Å
• α: 90°
• β: 102.177 ± 0.001°
• γ: 90°
• Cell volume: 4871.2 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No