Information card for entry 4088704

Structure parameters

• Formula: C49 H71 Cl Ir N P2
• Calculated formula: C49 H71 Cl Ir N P2
• SMILES: [Ir]123([P](C(C)C)(C(C)C)c4cc(ccc4N(c4c(cc(cc4)C)[P](C(C)C)C(C)C)c4cccc5ccccc45)C)([CH]4CC[CH]3=[CH]2CC[CH]1=4)Cl.CCCCC
• 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: 11.2348 ± 0.0009 Å
• b: 13.043 ± 0.001 Å
• c: 15.9073 ± 0.0012 Å
• α: 91.398 ± 0.001°
• β: 97.941 ± 0.001°
• γ: 103.314 ± 0.001°
• Cell volume: 2242.8 ± 0.3 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: 0.0342
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No