Information card for entry 4128420

Structure parameters

• Formula: C36 H60 B2 K2 O12
• Calculated formula: C36 H60 B2 K2 O12
• SMILES: [BH2]1c2ccccc2[BH2]c2c1cccc2.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• 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: 22.959 ± 0.002 Å
• b: 9.4933 ± 0.0008 Å
• c: 18.771 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4091.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No