Information card for entry 4343394

Structure parameters

• Formula: C59 H92 Fe2 N4 O
• Calculated formula: C59 H92 Fe2 N4 O
• SMILES: C([O-])(=C1N([c]23[cH]4[cH]5[c]6([cH]2[Fe]27893456[c]3([cH]2[c]7([cH]8[cH]93)C(C)(C)C)N1CC(C)(C)C)C(C)(C)C)CC(C)(C)C)C1=[N+]([c]23[cH]4[cH]5[c]6([cH]2[Fe]27893456[c]3([cH]2[c]7([cH]8[cH]93)C(C)(C)C)N1CC(C)(C)C)C(C)(C)C)CC(C)(C)C
• Title of publication: A Stable Planar-Chiral N-Heterocyclic Carbene with a 1,1'-Ferrocenediyl Backbone.
• Authors of publication: Petrov, Alex R.; Derheim, Anatoli; Oetzel, Jan; Leibold, Michael; Bruhn, Clemens; Scheerer, Stefan; Oßwald, Steffen; Winter, Rainer F.; Siemeling, Ulrich
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6657 - 6670
• a: 11.232 ± 0.0003 Å
• b: 21.6146 ± 0.0008 Å
• c: 22.6191 ± 0.0006 Å
• α: 90°
• β: 96.622 ± 0.002°
• γ: 90°
• Cell volume: 5454.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No