Information card for entry 1548639

Structure parameters

• Common name: neism54
• Formula: C39 H60 Fe N2 O4
• Calculated formula: C39 H60 Fe N2 O4
• SMILES: [Fe]1([O]2C(OCCC2)CC1)(CCC1OCCCO1)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 10.0953 ± 0.0008 Å
• b: 10.9483 ± 0.0008 Å
• c: 17.657 ± 0.0013 Å
• α: 88.7501 ± 0.0016°
• β: 75.1691 ± 0.0016°
• γ: 88.9205 ± 0.0016°
• Cell volume: 1885.9 ± 0.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No