Information card for entry 4123083

Structure parameters

• Formula: C20 H20 N3 O P
• Calculated formula: C20 H20 N3 O P
• SMILES: c12ccccc1N(C)P1(N2c2ccccc2N1C)Oc1ccccc1
• Title of publication: Reversible Intermolecular E-H Oxidative Addition to a Geometrically Deformed and Structurally Dynamic Phosphorous Triamide.
• Authors of publication: Zhao, Wei; McCarthy, Sean M.; Lai, Ting Yi; Yennawar, Hemant P.; Radosevich, Alexander T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141203102325001
• a: 15.119 ± 0.006 Å
• b: 5.367 ± 0.002 Å
• c: 21.576 ± 0.011 Å
• α: 90°
• β: 99.935 ± 0.01°
• γ: 90°
• Cell volume: 1724.5 ± 1.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.1209
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No