Information card for entry 4088709

Structure parameters

• Formula: C33 H48 Ir N P2
• Calculated formula: C33 H48 Ir N P2
• SMILES: [IrH2]123[P](c4c(ccc(c4)C)[N]2(c2ccc(C)cc2[P]1(C(C)C)C(C)C)c1c3cccc1C)(C(C)C)C(C)C
• Title of publication: Aryl and Benzyl C‒H Activation of N-Substituted PNP Ligands
• Authors of publication: Vilanova, Sean P.; Iluc, Vlad M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2110
• a: 11.6048 ± 0.0013 Å
• b: 10.3272 ± 0.0011 Å
• c: 28.571 ± 0.003 Å
• α: 90°
• β: 100.492 ± 0.0019°
• γ: 90°
• Cell volume: 3366.8 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0985
• 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