Information card for entry 7130573

Structure parameters

• Formula: C33 H29 Fe N
• Calculated formula: C33 H29 Fe N
• SMILES: [Fe]123456789[c]%10(C([C]N([c]%115[cH]6[cH]7[cH]8[cH]9%11)c5c(cc(cc5C)C)C)(c5ccccc5)c5ccccc5)[cH]1[cH]2[cH]3[cH]4%10
• 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: 9.6742 ± 0.0015 Å
• b: 16.056 ± 0.003 Å
• c: 15.509 ± 0.003 Å
• α: 90°
• β: 90.684 ± 0.013°
• γ: 90°
• Cell volume: 2408.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No