Information card for entry 4336223

Structure parameters

• Formula: C30 H26 Cl3 Ir3 Mo2 O9
• Calculated formula: C30 H26 Cl3 Ir3 Mo2 O9
• SMILES: [Ir]1234([Ir]567([Ir]89%10%11%121([Mo]1%13%14%15%1625([Mo]25%17%1836([cH]3[cH]%18[cH]%17[cH]5[cH]23)(C%16=O)(C4=O)C#[O])([cH]2[cH]1[cH]%13[cH]%14[cH]%152)C%12=O)([c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)C7=O)(C#[O])C#[O])(C#[O])C#[O].ClC(Cl)Cl
• Title of publication: Syntheses of Pentanuclear Group 6 Iridium Clusters by Core Expansion of Tetranuclear Clusters with Ir(CO)2(η5-C5Me4R) (R = H, Me)
• Authors of publication: Michael D. Randles; Peter V. Simpson; Vivek Gupta; Junhong Fu; Graeme J. Moxey; Torsten Schwich; Alan L. Criddle; Simon Petrie; Jonathan G. MacLellan; Stuart R. Batten; Robert Stranger; Marie P. Cifuentes; Mark G. Humphrey
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11256 - 11268
• a: 10.645 ± 0.0002 Å
• b: 12.4173 ± 0.0002 Å
• c: 26.4766 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3499.73 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No