Information card for entry 4068088

Structure parameters

• Formula: C31 H35 Ir5 O7
• Calculated formula: C31 H35 Ir5.104 O7
• SMILES: [C]1234[C]567[Ir]89%10%11%12([Ir]%13%14%15%16([Ir]1%12([Ir]478%16(C#[O])(C#[O])C(CC3)CCC6)([Ir]134259(C%10=O)[CH]2CC[CH]4=[CH]3CC[CH]1=2)(C#[O])C#[O])(C%11=O)[CH]1=[CH]%13CC[CH]%14=[CH]%15CC1)C#[O]
• 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: 14.0036 ± 0.0005 Å
• b: 12.9445 ± 0.0004 Å
• c: 17.9786 ± 0.0006 Å
• α: 90°
• β: 105.476 ± 0.001°
• γ: 90°
• Cell volume: 3140.81 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No