Information card for entry 7130565

Structure parameters

• Formula: C23 H18 B Br F4 Fe
• Calculated formula: C23 H18 B Br F4 Fe
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[C+](c1ccccc1)c1ccccc1)Br.[B](F)(F)(F)[F-]
• Title of publication: A crystalline cyclic (alkyl)(amino)carbene with a 1,1‘-ferrocenylene backbone
• Authors of publication: Volk, Julia; Heinz, Myron; Leibold, Michael; Bruhn, Clemens; Bens, Tobias; Sarkar, Biprajit; Holthausen, Max C.; Siemeling, Ulrich
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.2002 ± 0.0005 Å
• b: 19.8156 ± 0.0013 Å
• c: 10.6277 ± 0.0006 Å
• α: 90°
• β: 92.43 ± 0.004°
• γ: 90°
• Cell volume: 1935.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2207
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No