Information card for entry 4123084

Structure parameters

• Formula: C18 H24 N3 O P
• Calculated formula: C18 H24 N3 O P
• SMILES: c12ccccc1N1c3ccccc3N(C)P1(N2C)OC(C)(C)C
• 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: 6.02 ± 0.0012 Å
• b: 18.018 ± 0.004 Å
• c: 15.917 ± 0.003 Å
• α: 90°
• β: 96.614 ± 0.003°
• γ: 90°
• Cell volume: 1715 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.703
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No