Information card for entry 7130574

Structure parameters

• Formula: C33 H29 Fe N Se
• Calculated formula: C33 H29 Fe N Se
• SMILES: [Se]=C1N([c]23[Fe]456789%10([c]%11(C1(c1ccccc1)c1ccccc1)[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10)c1c(cc(cc1C)C)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: 14.8451 ± 0.0009 Å
• b: 13.9999 ± 0.0011 Å
• c: 12.1839 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2532.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No