Information card for entry 4070681

Structure parameters

• Formula: C39 H36 B11 Br6 Ir O2 P2
• Calculated formula: C39 H36 B11 Br6 Ir O2 P2
• SMILES: [Ir](C#[O])(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[B]456([B]678([B]791([B]1%102([B]%1134([B]5671Br)Br)Br)Br)Br)Br
• Title of publication: Increasing the Reactivity of Vaska’s Compound. Oxidative Addition of Chlorobenzene at Ambient Temperature
• Authors of publication: Douvris, Christos; Reed, Christopher A.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 5
• Pages of publication: 807
• a: 9.1707 ± 0.001 Å
• b: 23.557 ± 0.003 Å
• c: 21.908 ± 0.003 Å
• α: 90°
• β: 93.6401 ± 0.0014°
• γ: 90°
• Cell volume: 4723.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No