Information card for entry 4343389

Structure parameters

• Formula: C18 H24 Br2 Fe
• Calculated formula: C18 H24 Br2 Fe
• SMILES: [c]12([cH]3[c]4([cH]5[cH]1[Fe]16782345[c]2([cH]1[c]6([cH]7[cH]82)C(C)(C)C)Br)C(C)(C)C)Br
• 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: 10.8421 ± 0.0006 Å
• b: 8.894 ± 0.0006 Å
• c: 19.0588 ± 0.001 Å
• α: 90°
• β: 97.876 ± 0.004°
• γ: 90°
• Cell volume: 1820.5 ± 0.19 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• 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: 0.0291
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No