Information card for entry 1566890

Structure parameters

• Formula: C68 H80 Al2 N4
• Calculated formula: C68 H80 Al2 N4
• SMILES: c1(c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)[Al@@]1(C=C[C@@H]2[C@H]1C=C[Al@]2(c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)=C1N(C(=C(C)N1C)C)C)=C1N(C(=C(C)N1C)C)C
• Title of publication: Generation of a transient base-stabilised arylalumylene for the facile deconstruction of aromatic molecules
• Authors of publication: Dhara, Debabrata; Jayaraman, Arumugam; Härterich, Marcel; Dewhurst, Rian; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 16.9198 ± 0.0002 Å
• b: 22.2833 ± 0.0002 Å
• c: 17.4576 ± 0.0003 Å
• α: 90°
• β: 117.934 ± 0.002°
• γ: 90°
• Cell volume: 5815.14 ± 0.17 ų
• Cell temperature: 99.9 ± 0.7 K
• Ambient diffraction temperature: 99.9 ± 0.7 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No