Information card for entry 7130570

Structure parameters

• Formula: C31 H28 B F4 Fe N
• Calculated formula: C31 H28 B F4 Fe N
• SMILES: [Fe]123456789[c]%10(C(C=[N+]([c]%115[cH]6[cH]7[cH]8[cH]9%11)C)(c5ccccc5)c5ccccc5)[cH]1[cH]2[cH]3[cH]4%10.[B](F)(F)(F)[F-].c1ccccc1
• 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: 9.2168 ± 0.0007 Å
• b: 12.0164 ± 0.001 Å
• c: 13.5831 ± 0.001 Å
• α: 64.005 ± 0.006°
• β: 72.937 ± 0.006°
• γ: 88.83 ± 0.007°
• Cell volume: 1282.37 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0434
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No