Information card for entry 7713934

Structure parameters

• Formula: C18 H25 B N2
• Calculated formula: C18 H25 B N2
• SMILES: N1(C=CCC=C1)[B]1([n]2ccccc2)C2CCCC1CCC2
• Title of publication: A Robust Zintl Cluster for the Catalytic Reduction of Pyridines, Imines and Nitriles
• Authors of publication: van Ijzendoorn, Bono; Whittingham, Jessica; Whitehead, George F. S.; Kaltsoyannis, Nikolas; Mehta, Meera
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.52937 ± 0.00008 Å
• b: 12.24923 ± 0.00011 Å
• c: 13.53962 ± 0.00011 Å
• α: 90°
• β: 93.9457 ± 0.0007°
• γ: 90°
• Cell volume: 1576.7 ± 0.02 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 4
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No