Information card for entry 4518792

Structure parameters

• Formula: C45 H67 B K O8 P2 Re
• Calculated formula: C45 H67 B K O8 P2 Re
• SMILES: [ReH4]12([P](c3ccccc3)(CCC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[B]1(OC(C)(C([O]1[K]13456[O]7CC[O]1CC[O]5CC[O]6CC[O]4CC[O]3CC7)(C)C)C)[H]2
• Title of publication: C‒H Borylation Catalysis of Heteroaromatics by a Rhenium Boryl Polyhydride
• Authors of publication: Donnelly, Liam J.; Faber, Teresa; Morrison, Carole A.; Nichol, Gary S.; Thomas, Stephen P.; Love, Jason B.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 7394 - 7400
• a: 12.9998 ± 0.0002 Å
• b: 29.3027 ± 0.0004 Å
• c: 14.5738 ± 0.0002 Å
• α: 90°
• β: 102.888 ± 0.001°
• γ: 90°
• Cell volume: 5411.73 ± 0.14 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No