Information card for entry 4078472

Structure parameters

• Formula: C58 H87 Cl3 Fe N4 O
• Calculated formula: C58 H87 Cl3 Fe N4 O
• SMILES: C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe](Cl)(Cl)Cl.C1=[N+](CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCOCC
• Title of publication: Three-Coordinate Iron(II) N-Heterocyclic Carbene Alkyl Complexes
• Authors of publication: Danopoulos, Andreas A.; Braunstein, Pierre; Wesolek, Marcel; Monakhov, Kirill Yu.; Rabu, Pierre; Robert, Vincent
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4102
• a: 18.71 ± 0.0011 Å
• b: 15.2061 ± 0.0009 Å
• c: 26.7567 ± 0.0013 Å
• α: 90°
• β: 129.027 ± 0.003°
• γ: 90°
• Cell volume: 5913.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No