Information card for entry 4078899

Structure parameters

• Formula: C44 H30 B Cl2 F4 Ir N6 O
• Calculated formula: C44 H30 B Cl2 F4 Ir N6 O
• SMILES: [Ir]12([n]3cccc4c3nc(c3ccccc3)cc4)([n]3c4ncccc4ccc3c3c1cccc3)([n]1c3ncccc3ccc1c1c2cccc1)C#[O].[B](F)(F)(F)[F-].ClCCl
• Title of publication: Carbon Monoxide Induced Double Cyclometalation at the Iridium Center
• Authors of publication: Rahaman, S. M. Wahidur; Dinda, Shrabani; Ghatak, Tapas; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5533
• a: 13.0649 ± 0.0008 Å
• b: 13.8904 ± 0.0008 Å
• c: 24.7436 ± 0.0015 Å
• α: 90°
• β: 102.165 ± 0.001°
• γ: 90°
• Cell volume: 4389.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No