Information card for entry 4068086

Structure parameters

• Formula: C32 H31 Cl2 Ir5 O9
• Calculated formula: C32 H31 Cl2 Ir5 O9
• SMILES: [Ir]1234567([Ir]89%10([Ir]%11%121([Ir]28([Ir]1289%11(C%12=O)(C%10=O)[CH]9=[CH]1CC[CH]2=[CH]8CC9)(C4=O)(C#[O])C#[O])(C#[O])C#[O])(C3=O)(C#[O])c1ccccc1)[CH]1=[CH]5CC[CH]6=[CH]7CC1.ClCCl
• Title of publication: Synthesis of Higher Nuclearity Iridium Clusters: Reaction of [Ir4(CO)11Ph]−with [Ir(COD)Cl]2
• Authors of publication: Adams, Richard D.; Chen, Mingwei
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 445
• a: 15.65 ± 0.0007 Å
• b: 12.457 ± 0.0006 Å
• c: 18.2221 ± 0.0008 Å
• α: 90°
• β: 97.822 ± 0.001°
• γ: 90°
• Cell volume: 3519.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No