Information card for entry 4084544

Structure parameters

• Formula: C66 H60 B Fe O2 P4
• Calculated formula: C66 H60 B Fe O2 P4
• SMILES: B1(OC(C)(C)C(O1)(C)C)[Fe]12([P](c3c(cccc3)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1c(cccc1)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iron-Catalyzed Borylation of Alkyl, Allyl, and Aryl Halides: Isolation of an Iron(I) Boryl Complex
• Authors of publication: Bedford, Robin B.; Brenner, Peter B.; Carter, Emma; Gallagher, Timothy; Murphy, Damien M.; Pye, Dominic R.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 5940
• a: 12.065 ± 0.007 Å
• b: 24.029 ± 0.014 Å
• c: 19.407 ± 0.012 Å
• α: 90°
• β: 104.589 ± 0.016°
• γ: 90°
• Cell volume: 5445 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No