Information card for entry 4088702

Structure parameters

• Formula: C36 H47 N P2
• Calculated formula: C36 H47 N P2
• SMILES: P(c1c(ccc(c1)C)N(c1cccc2ccccc12)c1c(P(C(C)C)C(C)C)cc(cc1)C)(C(C)C)C(C)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: 12.0262 ± 0.0009 Å
• b: 14.3646 ± 0.0011 Å
• c: 18.9076 ± 0.0013 Å
• α: 90°
• β: 100.514 ± 0.002°
• γ: 90°
• Cell volume: 3211.5 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No