Information card for entry 7130579

Structure parameters

• Formula: C42 H37 Cl Fe N O2 Rh
• Calculated formula: C42 H37 Cl Fe N O2 Rh
• SMILES: N1(C(=[Rh](Cl)(C#[O])C#[O])C([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]21[cH]7[cH]8[cH]9[cH]%102)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C.c1(ccccc1)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: 14.3896 ± 0.0019 Å
• b: 13.9176 ± 0.0015 Å
• c: 18.1112 ± 0.0017 Å
• α: 90°
• β: 109.42 ± 0.009°
• γ: 90°
• Cell volume: 3420.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.1044
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No