Information card for entry 4518791

Structure parameters

• Formula: C54 H60 P4 Re2
• Calculated formula: C54 H60 P4 Re2
• 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: 9.3814 ± 0.0001 Å
• b: 12.2395 ± 0.0002 Å
• c: 21.7629 ± 0.0003 Å
• α: 85.937 ± 0.001°
• β: 85.118 ± 0.001°
• γ: 71.918 ± 0.002°
• Cell volume: 2364.26 ± 0.06 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No