Information card for entry 7130572

Structure parameters

• Formula: C33 H29 Cl Cu Fe N
• Calculated formula: C33 H29 Cl Cu Fe N
• SMILES: [Cu](Cl)=C1N([c]23[Fe]456789%10([c]%11(C1(c1ccccc1)c1ccccc1)[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10)c1c(cc(cc1C)C)C
• 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: 21.4874 ± 0.0015 Å
• b: 11.2129 ± 0.0013 Å
• c: 23.4835 ± 0.0016 Å
• α: 90°
• β: 96.238 ± 0.006°
• γ: 90°
• Cell volume: 5624.5 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1069
• 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