Information card for entry 7713935

Structure parameters

• Formula: C38 H66 B N2 Na O8
• Calculated formula: C38 H66 B N2 Na O8
• SMILES: [Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.[n]1(ccccc1)[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: 14.9715 ± 0.0004 Å
• b: 12.8581 ± 0.0003 Å
• c: 21.3987 ± 0.0005 Å
• α: 90°
• β: 105.047 ± 0.003°
• γ: 90°
• Cell volume: 3978.12 ± 0.18 ų
• Cell temperature: 100.03 ± 0.13 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No