Information card for entry 7714027

Structure parameters

• Formula: C62 H80 B2 Fe N6 Pb
• Calculated formula: C62 H80 B2 Fe N6 Pb
• SMILES: [Pb]1N([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]%10[cH]9[cH]8[cH]72)N1B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)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: 10.7135 ± 0.0005 Å
• b: 14.32 ± 0.0007 Å
• c: 20.0251 ± 0.001 Å
• α: 108.398 ± 0.004°
• β: 101.468 ± 0.004°
• γ: 94.946 ± 0.004°
• Cell volume: 2820.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No