Information card for entry 4063527

Structure parameters

• Formula: C171 H222 Cl Ir N2 O2
• Calculated formula: C171 H222 Cl Ir N2 O2
• Title of publication: Flexible, Bowl-Shaped N-Heterocyclic Carbene Ligands: Substrate Specificity in Iridium-Catalyzed Ketone Hydrosilylation
• Authors of publication: Chianese, Anthony R.; Mo, Allen; Datta, Dibyadeep
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 465 - 472
• a: 20.6701 ± 0.002 Å
• b: 21.1109 ± 0.0021 Å
• c: 21.9235 ± 0.0021 Å
• α: 105.182 ± 0.0012°
• β: 91.6623 ± 0.0012°
• γ: 112.457 ± 0.0012°
• Cell volume: 8442.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No