Information card for entry 4518763

Structure parameters

• Formula: C22 H42 B Mn N2 P4
• Calculated formula: C22 H42 B Mn N2 P4
• SMILES: [Mn]123([P](CC[P]1(C)C)(C)C)([P](CC[P]2(C)C)(C)C)[H][B]1(Nc2cccc4c2c(N1)ccc4)[H]3
• Title of publication: Manganese-Catalyzed C(sp2)‒H Borylation of Furan and Thiophene Derivatives
• Authors of publication: Britton, Luke; Skrodzki, Maciej; Nichol, Gary S.; Dominey, Andrew P.; Pawluć, Piotr; Docherty, Jamie H.; Thomas, Stephen P.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 6857 - 6864
• a: 10.4506 ± 0.0003 Å
• b: 11.3275 ± 0.0003 Å
• c: 13.0799 ± 0.0004 Å
• α: 67.787 ± 0.002°
• β: 86.307 ± 0.002°
• γ: 71.524 ± 0.002°
• Cell volume: 1356.88 ± 0.07 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No