Information card for entry 7130580

Structure parameters

• Formula: C35 H28 Fe N O2 Rh
• Calculated formula: C35 H28 Fe N O2 Rh
• SMILES: [Rh]1(=C2N([c]34[Fe]56789%10%11([c]%12(C2(c2c1cccc2)c1ccccc1)[cH]5[cH]6[cH]7[cH]8%12)[cH]3[cH]9[cH]%10[cH]4%11)c1c(cc(cc1C)C)C)(C#[O])C#[O]
• 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: 9.7854 ± 0.0006 Å
• b: 16.1188 ± 0.001 Å
• c: 18.4923 ± 0.0012 Å
• α: 108.724 ± 0.005°
• β: 89.85 ± 0.005°
• γ: 102.09 ± 0.005°
• Cell volume: 2694.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1227
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No