Information card for entry 4518793

Structure parameters

• Chemical name: ReH6(dppp)(Bpin)
• Formula: C40 H52 B O2 P2 Re
• Calculated formula: C40 H52 B O2 P2 Re
• SMILES: [ReH6]1([P](c2ccccc2)(c2ccccc2)CCC[P]1(c1ccccc1)c1ccccc1)B1OC(C)(C)C(O1)(C)C.Cc1ccccc1
• 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: 11.5282 ± 0.0003 Å
• b: 24.9634 ± 0.0008 Å
• c: 26.1194 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7516.7 ± 0.4 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No