Information card for entry 4078474

Structure parameters

• Formula: C41 H50 Fe N2
• Calculated formula: C41 H50 Fe N2
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe](Cc1ccccc1)Cc1ccccc1
• 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: 12.9187 ± 0.0009 Å
• b: 20.3203 ± 0.0015 Å
• c: 17.675 ± 0.001 Å
• α: 90°
• β: 128.676 ± 0.003°
• γ: 90°
• Cell volume: 3622.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1337
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No