Information card for entry 4074732

Structure parameters

• Formula: C47 H22 O12 Os3 P2
• Calculated formula: C47 H22 O12 Os3 P2
• SMILES: [Os]12([Os]([Os]1(C#[O])(C#[O])(C#[O])C#[O])([P](C1=C([P]2(c2ccccc2)c2ccccc2)C(=O)CC1=O)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].c1(cc(ccc1)C)C
• Title of publication: Diphosphine Isomerization and C−H and P−C Bond Cleavage Reactivity in the Triosmium Cluster Os3(CO)10(bpcd): Kinetic and Isotope Data for Reversible Ortho Metalation and X-ray Structures of the Bridging and Chelating Isomers of Os3(CO)10(bpcd) and the Benzyne-Substituted Cluster HOs3(CO)8(μ3-C6H4)[μ2,η1-PPhCC(PPh2)C(O)CH2C(O)]†
• Authors of publication: Watson, William H.; Wu, Guanmin; Richmond, Michael G.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 930
• a: 14.031 ± 0.004 Å
• b: 30.894 ± 0.01 Å
• c: 11.881 ± 0.004 Å
• α: 90°
• β: 115.05 ± 0.02°
• γ: 90°
• Cell volume: 4666 ± 3 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: 0.1031
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No