Information card for entry 4123077

Structure parameters

• Formula: C14 H14 N3 P
• Calculated formula: C14 H14 N3 P
• SMILES: c12ccccc1n(C)p1n2c2c(cccc2)n1C
• 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: 5.65 ± 0.0006 Å
• b: 11.4069 ± 0.0012 Å
• c: 19.702 ± 0.002 Å
• α: 90°
• β: 93.531 ± 0.002°
• γ: 90°
• Cell volume: 1267.4 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No