Information card for entry 4070502

Structure parameters

• Formula: C74 H74 B2 Ir2 Mo2 N12 O6 P2 Se2
• Calculated formula: C74 H74 B2 Ir2 Mo2 N12 O6 P2 Se2
• SMILES: [Ir]12([Ir]3([P](c4ccccc4)(c4ccccc4)c4ccccc4)([Se]1[Se]23)(C#[Mo]12([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(C#[O])C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[Mo]12([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(C#[O])C#[O])C#[O]
• Title of publication: Iridium−Molybdenum Carbido Complex via C−Se Activation of a Selenocarbonyl Ligand: (μ-Se2)[Ir2{C≡Mo(CO)2(Tp*)}2(CO)2(PPh3)2] (Tp* = hydrotris(dimethylpyrazolyl)borate)
• Authors of publication: Cade, Ian A.; Hill, Anthony F.; McQueen, Caitlin M. A.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6639
• a: 14.5985 ± 0.0003 Å
• b: 16.2 ± 0.0003 Å
• c: 21.0841 ± 0.0004 Å
• α: 110.657 ± 0.001°
• β: 95.278 ± 0.001°
• γ: 99.185 ± 0.001°
• Cell volume: 4546.15 ± 0.16 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No