Information card for entry 7130578

Structure parameters

• Formula: C34 H29 Fe N O
• Calculated formula: C34 H29 Fe N O
• SMILES: c1c(C2(C(N([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]32[cH]8[cH]9[cH]%10[cH]%113)c2c(cc(cc2C)C)C)=C=O)c2ccccc2)cccc1
• 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: 7.6164 ± 0.0003 Å
• b: 24.9493 ± 0.0008 Å
• c: 13.651 ± 0.0006 Å
• α: 90°
• β: 91.328 ± 0.003°
• γ: 90°
• Cell volume: 2593.32 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1042
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No