Information card for entry 4078475

Structure parameters

• Formula: C31 H49 Cl Fe N2 Si
• Calculated formula: C31 H49 Cl Fe N2 Si
• SMILES: C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe](C[Si](C)(C)C)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: 9.8227 ± 0.0013 Å
• b: 10.4789 ± 0.0014 Å
• c: 16.399 ± 0.002 Å
• α: 88.031 ± 0.002°
• β: 88.594 ± 0.003°
• γ: 76.928 ± 0.002°
• Cell volume: 1643 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No