Information card for entry 4063651

Structure parameters

• Formula: C40 H24 O10 Os3 P2
• Calculated formula: C40 H24 O10 Os3 P2
• SMILES: [Os]12([Os]([Os]1(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O])([P](c1c([P]2(c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Experimental and Computational Studies of the Isomerization Reactions of Bidentate Phosphine Ligands in Triosmium Clusters: Kinetics of the Rearrangements from Bridged to Chelated Isomers and X-ray Structures of the Clusters Os3(CO)10(dppbz), 1,1-Os3(CO)10(dppbzF4), HOs3(CO)9[μ-1,2-PhP(C6H4-η1)C6H4PPh2], and HOs3(CO)9[μ-1,2-PhP(C6H4-η1)C6F4PPh2]
• Authors of publication: Zhang, Xue; Kandala, Srikanth; Yang, Li; Watson, William H.; Wang, Xiaoping; Hrovat, David A.; Borden, Weston Thatcher; Richmond, Michael G.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1253
• a: 10.9829 ± 0.0017 Å
• b: 20.218 ± 0.003 Å
• c: 17.53 ± 0.003 Å
• α: 90°
• β: 96.856 ± 0.003°
• γ: 90°
• Cell volume: 3864.7 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No