Information card for entry 4066263

Structure parameters

• Common name: compound 5a
• Formula: C25 H22 I O Os P S
• Calculated formula: C25 H22 I O Os P S
• SMILES: [Os]1234(I)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([c]5([cH]1[cH]2[cH]3[cH]45)SC)C#[O]
• 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: 7.8046 ± 0.0003 Å
• b: 16.4655 ± 0.0005 Å
• c: 18.1317 ± 0.0006 Å
• α: 90°
• β: 90 ± 0.001°
• γ: 90°
• Cell volume: 2330.04 ± 0.14 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 n b
• Hall space group symbol: P -2bc 2a
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No