Information card for entry 7034415

Structure parameters

• Formula: C43 H36 Cl3 Ir4 O9 P W
• Calculated formula: C43 H36 Cl3 Ir4 O9 P W
• SMILES: [Ir]1234([Ir]567([Ir]89%10%11%121([W]1%13%14%1536([Ir]25([P](c2ccccc2)(c2ccccc2)c2ccccc2)(C4=O)(C7=O)C#[O])([cH]2[cH]1[cH]%13[cH]%14[cH]%152)(C#[O])C%12=O)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)(C#[O])C#[O])(C#[O])C#[O].ClC(Cl)Cl
• 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: 10.7959 ± 0.0001 Å
• b: 14.6502 ± 0.0002 Å
• c: 28.721 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4542.57 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No