Information card for entry 4088708

Structure parameters

• Formula: C36 H47.5 Ir N P2
• Calculated formula: C36 H47.5 Ir N P2
• SMILES: [IrH2]123[N](c4cccc5c4c3ccc5)(c3c([P]1(C(C)C)C(C)C)cc(C)cc3)c1c([P]2(C(C)C)C(C)C)cc(C)cc1
• 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: 16.455 ± 0.002 Å
• b: 28.172 ± 0.003 Å
• c: 28.44 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13184 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No