Information card for entry 4066261

Structure parameters

• Common name: compound 3c
• Formula: C45 H39 Cl2 N O Os P2 S2
• Calculated formula: C45 H39 Cl2 N O Os P2 S2
• SMILES: [Os]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(N=C=S)(C#[O])=C(SC)C=CC=C1.ClCCl
• Title of publication: Thermal Rearrangement of Osmabenzenes to Osmium Cyclopentadienyl Complexes†
• Authors of publication: Johns, Paul M.; Roper, Warren R.; Woodgate, Scott D.; Wright, L. James
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5358
• a: 11.3348 ± 0.0001 Å
• b: 12.1545 ± 0.0002 Å
• c: 16.1521 ± 0.0002 Å
• α: 71.044 ± 0.001°
• β: 81.92°
• γ: 82.88 ± 0.001°
• Cell volume: 2076.39 ± 0.05 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No