Information card for entry 4123085

Structure parameters

• Formula: C14 H14 N3 P Se
• Calculated formula: C14 H14 N3 P Se
• SMILES: CN1c2ccccc2N2c3ccccc3N(C)P12=[Se]
• 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: 13.646 ± 0.006 Å
• b: 5.483 ± 0.002 Å
• c: 19.372 ± 0.009 Å
• α: 90°
• β: 104.307 ± 0.007°
• γ: 90°
• Cell volume: 1404.5 ± 1 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: 0.0817
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No