Information card for entry 7034420

Structure parameters

• Formula: C45 H34 Ir4 O8 W
• Calculated formula: C45 H34 Ir4 O8 W
• SMILES: [Ir]12345([Ir]6789([Ir]%10%11%12%13%14%151([W]1%16%17%1837([Ir]326([C]8(c2ccccc2)=[C]43c2cccc(c2)C#Cc2ccccc2)(C#[O])C#[O])([cH]2[cH]1[cH]%16[cH]%17[cH]%182)([C]5%14=O)[C]9%15=O)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)(C#[O])C#[O])(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: 9.6277 ± 0.0019 Å
• b: 14.429 ± 0.003 Å
• c: 17.748 ± 0.004 Å
• α: 79.44 ± 0.03°
• β: 75.44 ± 0.03°
• γ: 90.36 ± 0.03°
• Cell volume: 2342.4 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.2677
• Weighted residual factors for all reflections included in the refinement: 0.2788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No