Information card for entry 4070682

Structure parameters

• Formula: C44 H36 B11 Cl12 Ir O P2
• Calculated formula: C44 H36 B11 Cl12 Ir O P2
• SMILES: [CH]1234[B]567([B]891([B]1%102([B]2%113([B]345([B]456([B]678([B]791([B]1%102([B]%1134([B]5671Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[Ir](Cl)(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.3768 ± 0.0016 Å
• b: 13.7609 ± 0.0017 Å
• c: 17.074 ± 0.002 Å
• α: 75.545 ± 0.005°
• β: 82.197 ± 0.005°
• γ: 77.793 ± 0.005°
• Cell volume: 2741.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0219
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No