Information card for entry 1548640

Structure parameters

• Common name: neism35
• Formula: C33 H46 Fe N2 O4
• Calculated formula: C33 H46 Fe N2 O4
• SMILES: [Fe]12([O]3[C@H](OCCC3)CC1)([O]1[C@H](OCCC1)CC2)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Fe]12([O]3[C@@H](OCCC3)CC1)([O]1[C@@H](OCCC1)CC2)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 11.2603 ± 0.0006 Å
• b: 22.9235 ± 0.0012 Å
• c: 16.1864 ± 0.0009 Å
• α: 90°
• β: 103.878 ± 0.0011°
• γ: 90°
• Cell volume: 4056.2 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No