Information card for entry 4129447

Structure parameters

• Formula: C29 H58 B F4 N6 P
• Calculated formula: C29 H58 B F4 N6 P
• SMILES: [P+](NC(C)(C)C)(N1CCCCC1)(N1CCCCC1)N=C1C(=C1N(C(C)C)C(C)C)N(C(C)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Higher-Order Cyclopropenimine Superbases: Direct Neutral Brønsted Base Catalyzed Michael Reactions with α-Aryl Esters.
• Authors of publication: Nacsa, Eric D.; Lambert, Tristan H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 32
• Pages of publication: 10246 - 10253
• a: 12.4622 ± 0.0019 Å
• b: 14.832 ± 0.002 Å
• c: 19.373 ± 0.003 Å
• α: 90°
• β: 108.269 ± 0.002°
• γ: 90°
• Cell volume: 3400.4 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0815
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No