Information card for entry 7714024

Structure parameters

• Formula: C68 H86 B2 Fe N6 Si
• Calculated formula: C68 H86 B2 Fe N6 Si
• SMILES: [Fe]123456789[c]%10(N([Si]N(B%11N(C=CN%11c%11c(cccc%11C(C)C)C(C)C)c%11c(cccc%11C(C)C)C(C)C)[c]%115[cH]6[cH]7[cH]8[cH]9%11)B5N(C=CN5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)[cH]1[cH]2[cH]3[cH]4%10.c1ccccc1
• Title of publication: A complete series of N-heterocyclic tetrylenes (Si – Pb) with a 1,1’-ferrocenediyl backbone enabled by 1,3,2-diazaborolyl N-substituents
• Authors of publication: Guthardt, Robin; Jacob, Hannes Lukas; Bruhn, Clemens; Siemeling, Ulrich
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 20.8 ± 0.0008 Å
• b: 22.0814 ± 0.0006 Å
• c: 14.5347 ± 0.0006 Å
• α: 90°
• β: 102.468 ± 0.003°
• γ: 90°
• Cell volume: 6518.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.1111
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No