Information card for entry 7130569

Structure parameters

• Formula: C24 H19 Fe N
• Calculated formula: C24 H19 Fe N
• SMILES: [Fe]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)C(C=N[c]15[cH]6[cH]7[cH]8[cH]91)(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: 22.178 ± 0.004 Å
• b: 8.7425 ± 0.0009 Å
• c: 17.501 ± 0.003 Å
• α: 90°
• β: 100.855 ± 0.014°
• γ: 90°
• Cell volume: 3332.6 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.1172
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No