Information card for entry 4327063

Structure parameters

• Formula: C33 H50 N3
• Calculated formula: C33 H47 N3
• SMILES: N(c1c(cccc1C(C)C)C(C)C)[C@@H](c1nc([C@H](Nc2c(C(C)C)cccc2C(C)C)C)ccc1)C.N(c1c(cccc1C(C)C)C(C)C)[C@H](c1nc([C@@H](Nc2c(C(C)C)cccc2C(C)C)C)ccc1)C
• Title of publication: Metal-Free Catalytic Hydrogenation of Polar Substrates by Frustrated Lewis Pairs
• Authors of publication: Douglas W. Stephan; Sharonna Greenberg; Todd W. Graham; Preston Chase; Jeff J. Hastie; Stephen J. Geier; Jeffrey M. Farrell; Christopher C. Brown; Zachariah M. Heiden; Gregory C. Welch; Matthias Ullrich
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12338 - 12348
• a: 10.7926 ± 0.0008 Å
• b: 21.6647 ± 0.0015 Å
• c: 12.776 ± 0.0009 Å
• α: 90°
• β: 95.411 ± 0.004°
• γ: 90°
• Cell volume: 2974 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No