Information card for entry 4088714

Structure parameters

• Formula: C33 H50 Ir N P2
• Calculated formula: C33 H50 Ir N P2
• SMILES: [IrH2]1([P](c2cccc(C)c2)(C(C)C)C(C)C)[P](c2cc(C)ccc2N1c1ccccc1C)(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: 8.3236 ± 0.0006 Å
• b: 9.9365 ± 0.0007 Å
• c: 20.4872 ± 0.0015 Å
• α: 90.814 ± 0.004°
• β: 97.759 ± 0.004°
• γ: 109.517 ± 0.003°
• Cell volume: 1579.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No