Information card for entry 4343396

Structure parameters

• Formula: C23 H33 Fe N3
• Calculated formula: C23 H33 Fe N3
• SMILES: C1(CC#N)N([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]9[cH]8[cH]7[cH]23)N1CC(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: 16.1859 ± 0.0009 Å
• b: 6.2591 ± 0.0004 Å
• c: 21.5457 ± 0.0012 Å
• α: 90°
• β: 97.799 ± 0.004°
• γ: 90°
• Cell volume: 2162.6 ± 0.2 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: 0.0506
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No