Information card for entry 4131804

Structure parameters

• Formula: C70 H94 N2
• Calculated formula: C70 H94 N2
• SMILES: [C@H]1([C@]2(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)[C@@H](CC[C@H](C2)C)C(C)C)C#Cc1ccc(c2ccc(C#C[C@@H]3[C@]4(CC(C)(C)N3c3c(cccc3C(C)C)C(C)C)[C@@H](CC[C@H](C4)C)C(C)C)cc2)cc1
• 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: 12.3025 ± 0.0007 Å
• b: 16.8211 ± 0.0009 Å
• c: 18.2404 ± 0.001 Å
• α: 90.61 ± 0.002°
• β: 100.148 ± 0.002°
• γ: 99.052 ± 0.003°
• Cell volume: 3666.5 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No