Information card for entry 4088707

Structure parameters

• Formula: C40 H55 Cl Ir N P2
• Calculated formula: C40 H55 Cl Ir N P2
• SMILES: [IrH]123([N](c4c(C2)cccc4)(c2c([P]1(C(C)C)C(C)C)cc(cc2)C)c1ccc(cc1[P]3(C(C)C)C(C)C)C)Cl.c1(ccccc1)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: 10.1952 ± 0.0017 Å
• b: 11.4033 ± 0.0019 Å
• c: 16.521 ± 0.003 Å
• α: 102.99 ± 0.004°
• β: 100.621 ± 0.004°
• γ: 92.946 ± 0.004°
• Cell volume: 1830.8 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No