Information card for entry 7034411

Structure parameters

• Formula: C38 H36 Cl2 Ir3 Mo2 N O8
• Calculated formula: C38 H36 Cl2 Ir3 Mo2 N O8
• SMILES: [Ir]1234([Ir]567([Ir]89%10%11%121([Mo]1%13%14%1525([Mo]25%16%1736([cH]3[cH]2[cH]5[cH]%16[cH]%173)(C7=O)C#[O])([cH]2[cH]%15[cH]%14[cH]%13[cH]12)(C#[O])C%12=O)([c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)C4=O)(C#[O])C#[O])(C#[N]c1c(cccc1C)C)C#[O].ClCCl
• 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: 11.6744 ± 0.0002 Å
• b: 13.4649 ± 0.0003 Å
• c: 14.0805 ± 0.0002 Å
• α: 73.3974 ± 0.0011°
• β: 67.3962 ± 0.001°
• γ: 82.4596 ± 0.0011°
• Cell volume: 1957.6 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No