Information card for entry 4088711

Structure parameters

• Formula: C41 H60 Ir N P2
• Calculated formula: C41 H60 Ir N P2
• SMILES: [IrH]1234([P](C(C)C)(C(C)C)c5cc(C)ccc5N(c5c(cccc5)C)c5c([P]1(C(C)C)C(C)C)cc(cc5)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• 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: 10.4541 ± 0.0003 Å
• b: 11.9272 ± 0.0004 Å
• c: 17.069 ± 0.0005 Å
• α: 101.618 ± 0.001°
• β: 99.593 ± 0.001°
• γ: 103.613 ± 0.001°
• Cell volume: 1974.26 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No