Information card for entry 4128422

Structure parameters

• Formula: C84 H112 B4 K4 O14
• Calculated formula: C84 H112 B4 K4 O14
• SMILES: [BH]1(c2c(cccc2)[BH](c2c1cccc2)c1ccc(cc1)C)c1ccc(cc1)C.[K+].[K+].[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)([O]1CCCC1)[O]1CCCC1.[BH]1(c2c(cccc2)[BH](c2c1cccc2)c1ccc(cc1)C)c1ccc(cc1)C
• 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: 11.9532 ± 0.0007 Å
• b: 12.655 ± 0.0007 Å
• c: 15.273 ± 0.0009 Å
• α: 112.47 ± 0.004°
• β: 90.868 ± 0.005°
• γ: 100.044 ± 0.005°
• Cell volume: 2093.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No