Information card for entry 4066260

Structure parameters

• Common name: compound 2c
• Formula: C44 H37 N O Os P2 S2
• Calculated formula: C44 H37 N O Os P2 S2
• SMILES: C1(=CC=CC=[Os]1(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)N=C=S)SC
• 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: 11.8846 ± 0.0001 Å
• b: 18.036 Å
• c: 18.613 ± 0.0001 Å
• α: 101.73°
• β: 101.78°
• γ: 95.063 ± 0.001°
• Cell volume: 3788.91 ± 0.04 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No