Information card for entry 4131801

Structure parameters

• Formula: C68 H98 F6 N2 O Sb
• Calculated formula: C68 H98 F6 N2 O Sb
• SMILES: [Sb](F)(F)(F)(F)(F)[F-].c1(cccc(c1N1C(C[C@]2(C1=C=C=C1C=CC(=C=C=C3N(C(C)(C)C[C@]43C[C@@H](CC[C@H]4C(C)C)C)c3c(C(C)C)cccc3C(C)C)C=C1)C[C@@H](CC[C@H]2C(C)C)C)(C)C)C(C)C)C(C)C.C1OCCC1
• Title of publication: Modular Approach to Kekulé Diradicaloids Derived from Cyclic (Alkyl)(amino)carbenes.
• Authors of publication: Hansmann, Max M.; Melaimi, Mohand; Munz, Dominik; Bertrand, Guy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 7
• Pages of publication: 2546 - 2554
• a: 9.311 ± 0.002 Å
• b: 13.035 ± 0.003 Å
• c: 14.124 ± 0.003 Å
• α: 98.484 ± 0.007°
• β: 93.383 ± 0.007°
• γ: 96.918 ± 0.007°
• Cell volume: 1678 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No