Information card for entry 4078471

Structure parameters

• Formula: C54 H76 Cl4 Fe2 N4
• Calculated formula: C54 H76 Cl4 Fe2 N4
• SMILES: C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]1([Cl][Fe](=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([Cl]1)Cl)Cl
• 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: 12.4319 ± 0.0005 Å
• b: 14.0115 ± 0.0007 Å
• c: 19.976 ± 0.0007 Å
• α: 90°
• β: 123.29 ± 0.002°
• γ: 90°
• Cell volume: 2908.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1049
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No