Information card for entry 4343391

Structure parameters

• Formula: C18 H24 Fe N6
• Calculated formula: C18 H24 Fe N6
• SMILES: [c]12([cH]3[cH]4[c]5([cH]1[Fe]16782345[c]2([cH]8[c]7([cH]6[cH]12)C(C)(C)C)N=N#N)C(C)(C)C)N=N#N
• 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: 6.9683 ± 0.001 Å
• b: 10.7377 ± 0.0017 Å
• c: 13.687 ± 0.002 Å
• α: 93.203 ± 0.013°
• β: 100.971 ± 0.012°
• γ: 105.11 ± 0.012°
• Cell volume: 964.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No