Information card for entry 4063528

Structure parameters

• Formula: C31 H34 Cl Ir N2
• Calculated formula: C31 H34 Cl Ir N2
• SMILES: C1(N(c2c(cccc2)N1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl
• 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: 7.9618 ± 0.0018 Å
• b: 11.22 ± 0.003 Å
• c: 16.253 ± 0.004 Å
• α: 81.661 ± 0.003°
• β: 83.367 ± 0.003°
• γ: 70.772 ± 0.003°
• Cell volume: 1352.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No