Information card for entry 4121250

Structure parameters

• Formula: C42 H58 Fe N4 O
• Calculated formula: C42 H58 Fe N4 O
• SMILES: [Fe]123456(=C7N(C=CN7CN7C=CN(C=17)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[c]1([cH]2[cH]3[cH]4[cH]5[cH]61)C.O(CC)CC
• Title of publication: Bis-N-Heterocyclic Carbene (NHC) Stabilized η6-Arene Iron(0) Complexes: Synthesis, Structure, Reactivity, and Catalytic Activity
• Authors of publication: Burgert Blom; Gengwen Tan; Stephan Enthaler; Shigeyoshi Inoue; Jan Dirk Epping; Matthias Driess
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18108 - 18120
• a: 15.2206 ± 0.0001 Å
• b: 10.757 ± 0.0001 Å
• c: 24.1245 ± 0.0002 Å
• α: 90°
• β: 101.148 ± 0.001°
• γ: 90°
• Cell volume: 3875.33 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No