Information card for entry 4128416

Structure parameters

• Formula: C24 H34 B2 Na2 O3
• Calculated formula: C24 H34 B2 Na2 O3
• SMILES: B(c12)c3ccccc3Bc1cccc2.[Na+].O1CCCC1.O1CCCC1.C1CCOC1.[Na+]
• Title of publication: Dual Role of Doubly Reduced Arylboranes as Dihydrogen- and Hydride-Transfer Catalysts.
• Authors of publication: von Grotthuss, Esther; Prey, Sven E.; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 6082 - 6091
• a: 16.846 ± 0.002 Å
• b: 10.2105 ± 0.0008 Å
• c: 15.0325 ± 0.0017 Å
• α: 90°
• β: 106.425 ± 0.009°
• γ: 90°
• Cell volume: 2480.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No