Information card for entry 1571196

Structure parameters

• Common name: Compound_13
• Chemical name: Compound_13
• Formula: C21 H20 N3 P
• Calculated formula: C21 H20 N3 P
• SMILES: P(=NC#N)(c1ccccc1)(c1ccccc1)c1ccc(N(C)C)cc1
• Title of publication: Electrosynthesis of iminophosphoranes and applications in nickel catalysis.
• Authors of publication: Mdluli, Velabo; Lehnherr, Dan; Lam, Yu-Hong; Chaudhry, Mohammad T.; Newman, Justin A.; DaSilva, Jimmy O.; Regalado, Erik L.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 5980 - 5992
• a: 12.7059 ± 0.0003 Å
• b: 10.7086 ± 0.0002 Å
• c: 12.8648 ± 0.0002 Å
• α: 90°
• β: 92.7679 ± 0.0018°
• γ: 90°
• Cell volume: 1748.37 ± 0.06 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0435
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No