Information card for entry 7130563

Structure parameters

• Formula: C23 H19 Br Fe O
• Calculated formula: C23 H19 Br Fe O
• SMILES: Br[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[c]1([cH]9[cH]8[cH]7[cH]61)C(O)(c1ccccc1)c1ccccc1
• 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: 8.4213 ± 0.0003 Å
• b: 15.4832 ± 0.0009 Å
• c: 14.0343 ± 0.0006 Å
• α: 90°
• β: 94.125 ± 0.003°
• γ: 90°
• Cell volume: 1825.17 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0814
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No