Information card for entry 1556844

Structure parameters

• Formula: C45 H57 B N2 O2
• Calculated formula: C45 H57 B N2 O2
• SMILES: O1C(C)(C)C(O[BH]1c1n(c([n+](c1c1ccccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1c(C(C)C)cccc1C(C)C)(C)C
• Title of publication: Transition metal-free catalytic reduction of primary amides using an abnormal NHC based potassium complex: integrating nucleophilicity with Lewis acidic activation
• Authors of publication: Bhunia, Mrinal; Sahoo, Sumeet Ranjan; Das, Arpan; Ahmed, Jasimuddin; P., Sreejyothi; Mandal, Swadhin K.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1848 - 1854
• a: 9.6381 ± 0.0005 Å
• b: 11.485 ± 0.0006 Å
• c: 19.0369 ± 0.0009 Å
• α: 85.238 ± 0.004°
• β: 75.946 ± 0.004°
• γ: 75.838 ± 0.005°
• Cell volume: 1981.44 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No