Information card for entry 4070680

Structure parameters

• Formula: C27 H29 B11 Cl6 Ir O P
• Calculated formula: C27 H29 B11 Cl6 Ir O P
• SMILES: [Ir]12345([c]6([cH]1[cH]2[cH]3[cH]4[cH]56)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[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]5671Cl)Cl)Cl)Cl)Cl)Cl
• 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: 8.3919 ± 0.0004 Å
• b: 29.9794 ± 0.0016 Å
• c: 14.0388 ± 0.0008 Å
• α: 90°
• β: 96.183 ± 0.003°
• γ: 90°
• Cell volume: 3511.4 ± 0.3 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: 0.0252
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No