Information card for entry 4088703

Structure parameters

• Formula: C33 H47 N P2
• Calculated formula: C33 H47 N P2
• SMILES: P(c1c(N(c2c(C)cccc2)c2c(P(C(C)C)C(C)C)cc(cc2)C)ccc(c1)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: 16.853 ± 0.0014 Å
• b: 14.0257 ± 0.0012 Å
• c: 18.4615 ± 0.0018 Å
• α: 90°
• β: 136.967 ± 0.005°
• γ: 90°
• Cell volume: 2978 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No