Information card for entry 7117274

Structure parameters

• Formula: C35 H44 B2 N2 O2
• Calculated formula: C35 H44 B2 N2 O2
• SMILES: Cc1cc(C)c(C)cc1B(c1c(N(C)C)cccc1)OCOB(c1c(C)cc(C)c(C)c1)c1c(N(C)C)cccc1
• Title of publication: Intramolecular B/N frustrated Lewis pairs and the hydrogenation of carbon dioxide
• Authors of publication: Marc-Andre Courtemanche; Alexander P. Pulis; Etienne Rochette; Marc-Andre Legare; Douglas W. Stephan; Frederic-Georges Fontaine
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9797
• a: 12.8272 ± 0.001 Å
• b: 21.122 ± 0.0016 Å
• c: 14.0969 ± 0.0011 Å
• α: 90°
• β: 93.392 ± 0.001°
• γ: 90°
• Cell volume: 3812.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No