Information card for entry 4077927

Structure parameters

• Formula: C35 H28 B Cl2 Ir2 Mo3 N6 O8
• Calculated formula: C35 H28 B Cl2 Ir2 Mo3 N6 O8
• SMILES: [Ir]12345([Ir]678([Mo]9%10%11%12%13%141([Mo]1%15%16%172(O9)(C4%10c2ccc(OC)cc2)([cH]2[cH]1[cH]%15[cH]%16[cH]%172)C58[Mo]1236([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(C7=O)C#[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: 11.624 ± 0.0003 Å
• b: 12.8133 ± 0.0005 Å
• c: 13.7322 ± 0.0005 Å
• α: 78.734 ± 0.0016°
• β: 85.573 ± 0.002°
• γ: 89.436 ± 0.002°
• Cell volume: 1999.87 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.1423
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No