Information card for entry 4128419

Structure parameters

• Formula: C94 H134 B4 Na4 O12
• Calculated formula: C94 H134 B4 Na4 O12
• SMILES: [Na]123456([H]7[Na]89([H]1[B]1([c]%109cccc[c]8%10[B]7([c]72cccc[c]317)c1ccc(cc1)C)c1ccc(cc1)C)([O]1CCCC1)[O]1CCCC1)[H]1[Na]23([H]4[B]4([c]73[c]2([B]1([c]15cccc[c]641)c1ccc(cc1)C)cccc7)c1ccc(cc1)C)([O]1CCCC1)[O]1CCCC1.[Na]12345([O]6CCCC6)([O]6CCCC6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.CCCCCC
• 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: 16.013 ± 0.0008 Å
• b: 17.3067 ± 0.0006 Å
• c: 34.7821 ± 0.0019 Å
• α: 90°
• β: 101.572 ± 0.004°
• γ: 90°
• Cell volume: 9443.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1432
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No