Information card for entry 4077926

Structure parameters

• Formula: C36 H30 B Cl2 Ir2 Mo2 N6 O10 Si W
• Calculated formula: C36 H30 B Cl2 Ir2 Mo2 N6 O10 Si W
• SMILES: [Ir]12345([Ir]6789([Mo]%10%11%12%13%141([C]13([Mo]3%15%16%1726([C]7%101C#[W]12([n]6n(ccc6)[BH](n6[n]1ccc6)n1[n]2ccc1)(C#[O])C#[O])(C5=O)(C9=O)[cH]1[cH]%17[cH]%16[cH]%15[cH]31)[Si](C)(C)C)(C4=O)(C8=O)[cH]1[cH]%14[cH]%13[cH]%12[cH]%111)(C#[O])C#[O])(C#[O])C#[O].ClCCl
• Title of publication: Mixed-Metal Cluster Chemistry. 31.(1) Reactions of Dimolybdenum‒Diiridium Clusters with Alkylidyne Complexes
• Authors of publication: Randles, Michael D.; Dewhurst, Rian D.; Cifuentes, Marie P.; Humphrey, Mark G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2582
• a: 17.4282 ± 0.0004 Å
• b: 14.7952 ± 0.0003 Å
• c: 17.9635 ± 0.0003 Å
• α: 90°
• β: 110.019 ± 0.0012°
• γ: 90°
• Cell volume: 4352.08 ± 0.16 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1846
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No