Information card for entry 4130073

Structure parameters

• Formula: C37 H58 B D3 N4 P
• Calculated formula: C34 H58 B N4 P
• SMILES: [P+](N1CCCC1)(NC(C)(C)C)(N1CCCC1)N1CCCC1.c1(c(cc(cc1C)C)C)[BH2]c1c(cc(cc1C)C)C
• Title of publication: "Inverse" Frustrated Lewis Pairs‒Activation of Dihydrogen with Organosuperbases and Moderate to Weak Lewis Acids.
• Authors of publication: Mummadi, Suresh; Unruh, Daniel K.; Zhao, Jiyang; Li, Shuhua; Krempner, Clemens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3286 - 3289
• a: 9.063 ± 0.006 Å
• b: 12.103 ± 0.008 Å
• c: 18.177 ± 0.011 Å
• α: 101.964 ± 0.008°
• β: 92.065 ± 0.007°
• γ: 108.926 ± 0.006°
• Cell volume: 1834 ± 2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No