Information card for entry 1566894

Structure parameters

• Formula: C68 H88 Al2 N4
• Calculated formula: C68 H88 Al2 N4
• SMILES: [Al@]1([Al@H](=C2N(C(=C(N2C)C)C)C)c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(=C2N(C(=C(N2C)C)C)C)c2c(cccc2c2c(cc(cc2C1)C)C)c1c(cc(cc1C)C)C.CCCCCC.[Al@@]1([Al@@H](=C2N(C(=C(N2C)C)C)C)c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(=C2N(C(=C(N2C)C)C)C)c2c(cccc2c2c(cc(cc2C1)C)C)c1c(cc(cc1C)C)C.CCCCCC
• 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: 11.884 ± 0.0001 Å
• b: 15.4141 ± 0.0001 Å
• c: 18.4138 ± 0.0001 Å
• α: 112.49 ± 0.001°
• β: 90.87 ± 0.001°
• γ: 105.49 ± 0.001°
• Cell volume: 2977.13 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No