Information card for entry 7034412

Structure parameters

• Formula: C46 H40 Ir3 Mo2 O8 P
• Calculated formula: C46 H40 Ir3 Mo2 O8 P
• SMILES: [Ir]1234([Ir]56789%10%11([Mo]%12%13%14%15%162([Ir]21([Mo]1%17%18%1935%12([cH]3[cH]1[cH]%17[cH]%18[cH]%193)(C%11=O)C2=O)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C4=O)C#[O])([cH]1[cH]%13[cH]%14[cH]%15[cH]%161)(C#[O])C%10=O)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)(C#[O])C#[O]
• Title of publication: Phosphine, isocyanide, and alkyne reactivity at pentanuclear molybdenum/tungsten-iridium clusters.
• Authors of publication: Simpson, Peter V.; Randles, Michael D.; Gupta, Vivek; Fu, Junhong; Moxey, Graeme J.; Schwich, Torsten; Morshedi, Mahbod; Cifuentes, Marie P.; Humphrey, Mark G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7292 - 7304
• a: 9.9426 ± 0.0002 Å
• b: 10.4797 ± 0.0002 Å
• c: 22.5472 ± 0.0004 Å
• α: 77.4385 ± 0.0011°
• β: 89.2173 ± 0.0009°
• γ: 73.4475 ± 0.0011°
• Cell volume: 2195.12 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No