Information card for entry 7714028

Structure parameters

• Formula: C62 H80 B2 Fe Ge N6
• Calculated formula: C62 H80 B2 Fe Ge N6
• SMILES: [Ge]1N([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2(N1B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[cH]7[cH]8[cH]9[cH]%102)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 20.4144 ± 0.0011 Å
• b: 21.9544 ± 0.0008 Å
• c: 14.6481 ± 0.0007 Å
• α: 90°
• β: 104.662 ± 0.004°
• γ: 90°
• Cell volume: 6351.3 ± 0.5 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: 0.1347
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No