Information card for entry 1548638

Structure parameters

• Common name: neivf10
• Formula: C30.71 H44.57 Br1.14 Fe N2 O2.86
• Calculated formula: C30.712 H44.568 Br1.144 Fe N2 O2.856
• SMILES: Br[Fe]1([O]2C(OCCC2)CC1)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O(CC)CC
• Title of publication: NHC and nucleophile chelation effects on reactive iron(ii) species in alkyl-alkyl cross-coupling.
• Authors of publication: Fleischauer, Valerie E.; Muñoz Iii, Salvador B; Neate, Peter G. N.; Brennessel, William W.; Neidig, Michael L.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1878 - 1891
• a: 15.186 ± 0.002 Å
• b: 13.4178 ± 0.0013 Å
• c: 17.1643 ± 0.0016 Å
• α: 90°
• β: 112.449 ± 0.0014°
• γ: 90°
• Cell volume: 3232.4 ± 0.6 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No