Information card for entry 7036600

Structure parameters

• Formula: C27 H30 N P
• Calculated formula: C27 H30 N P
• SMILES: P(c1c(cc(cc1C)C)C)(C#CC(C)(C)C)N(c1ccccc1)c1ccccc1
• Title of publication: Hydroalumination of alkynyl-aminophosphines as a promising tool for the synthesis of unusual phosphines: P-N bond activation, a transient phosphaallene, a zwitterionic AlP2C2 heterocycle and a masked Al/P-based frustrated Lewis pair.
• Authors of publication: Klöcker, Hans; Layh, Marcus; Hepp, Alexander; Uhl, Werner
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2031 - 2043
• a: 8.6369 ± 0.0003 Å
• b: 9.9898 ± 0.0004 Å
• c: 13.8908 ± 0.0006 Å
• α: 76.3559 ± 0.0011°
• β: 79.679 ± 0.0011°
• γ: 80.8855 ± 0.0011°
• Cell volume: 1137.36 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No