Information card for entry 4343393

Structure parameters

• Formula: C29 H47 B F4 Fe N2
• Calculated formula: C29 H47 B F4 Fe N2
• SMILES: C1=[N+]([c]23[cH]4[c]5([cH]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.[B](F)(F)(F)[F-]
• 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: 10.4182 ± 0.0008 Å
• b: 11.9766 ± 0.0012 Å
• c: 13.5263 ± 0.0011 Å
• α: 83.236 ± 0.007°
• β: 82.779 ± 0.006°
• γ: 82.822 ± 0.007°
• Cell volume: 1652.3 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No