Information card for entry 4088706

Structure parameters

• Formula: C37 H55 Cl Ir N O P2
• Calculated formula: C37 H55 Cl Ir N O P2
• SMILES: [IrH]123([P](c4c(ccc(c4)C)[N]1(c1c(cc(cc1)C)[P]2(C(C)C)C(C)C)c1c(C)cccc31)(C(C)C)C(C)C)Cl.O1CCCC1
• 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: 10.944 ± 0.0012 Å
• b: 11.9479 ± 0.0013 Å
• c: 15.3618 ± 0.0017 Å
• α: 103.302 ± 0.0019°
• β: 107.999 ± 0.0018°
• γ: 102.224 ± 0.0019°
• Cell volume: 1770.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No