Information card for entry 4063652

Structure parameters

• Formula: C40 H26 Cl2 O9 Os3 P2
• Calculated formula: C40 H25 Cl2 O9 Os3 P2
• SMILES: [Os]1([Os]23([Os]1(C#[O])(C#[O])(C#[O])c1c([P]2(c2c([P]3(c3ccccc3)c3ccccc3)cccc2)c2ccccc2)cccc1)(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O].ClCCl
• 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: 21.7445 ± 0.0015 Å
• b: 16.7738 ± 0.0019 Å
• c: 21.9364 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8001 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No