Information card for entry 4088713

Structure parameters

• Formula: C33 H47 Ir N P2
• Calculated formula: C33 H47 Ir N P2
• SMILES: [Ir]12(N(c3c([P]1(C(C)C)C(C)C)cc(C)cc3)c1ccccc1C2)[P](C(C)C)(C(C)C)c1cccc(c1)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: 11.0667 ± 0.0014 Å
• b: 7.8272 ± 0.001 Å
• c: 17.821 ± 0.002 Å
• α: 90°
• β: 100.684 ± 0.002°
• γ: 90°
• Cell volume: 1516.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No