Information card for entry 4074949

Structure parameters

• Formula: C59 H47 Br O4 Os P2 S
• Calculated formula: C59 H47 Br O4 Os P2 S
• SMILES: [Os]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(C(Br)=C2C(=CC(=C1c1ccccc1)c1ccccc1)C(=O)OC)OC)C#[S]
• Title of publication: An Osmabenzofuran from Reaction between Os(PhC⋮CPh)(CS)(PPh3)2and Methyl Propiolate and the C-Protonation of this Compound to Form a Tethered Osmabenzene
• Authors of publication: Clark, George R.; Johns, Paul M.; Roper, Warren R.; Wright, L. James
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1771
• a: 21.4854 ± 0.0001 Å
• b: 19.5854 ± 0.0003 Å
• c: 13.1111 ± 0.0002 Å
• α: 90°
• β: 99.645 ± 0.001°
• γ: 90°
• Cell volume: 5439.17 ± 0.12 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No