Information card for entry 4129443

Structure parameters

• Formula: C37 H66 B F4 N7
• Calculated formula: C37 H66 B F4 N7
• SMILES: N(C1C(C=1N=C1C(N(C(C)C)C(C)C)=C1N(C(C)C)C(C)C)=[NH+]CCCC)=C1C(N(C(C)C)C(C)C)=C1N(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: 16.235 ± 0.003 Å
• b: 15.647 ± 0.003 Å
• c: 16.426 ± 0.003 Å
• α: 90°
• β: 98.735 ± 0.003°
• γ: 90°
• Cell volume: 4124.3 ± 1.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0847
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1312
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No