Information card for entry 4133689

Structure parameters

• Formula: C66 H54 Al N6 O4
• Calculated formula: C66 H54 Al N6 O4
• SMILES: [Al]1234([N](c5c(OC)cccc5)=C(c5ccccc5)c5[n]1c(ccc5)C(=[N]2c1c(OC)cccc1)c1ccccc1)[N](c1c(OC)cccc1)=C(c1ccccc1)c1[n]3c(ccc1)C(=[N]4c1c(OC)cccc1)c1ccccc1
• Title of publication: Organic Electron Delocalization Modulated by Ligand Charge States in [L₂M]^<i>n-</i> Complexes of Group 13 Ions.
• Authors of publication: Arnold, Amela; Sherbow, Tobias J.; Sayler, Richard I.; Britt, R. David; Thompson, Emily J.; Muñoz, M Teresa; Fettinger, James C.; Berben, Louise A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 40
• Pages of publication: 15792 - 15803
• a: 13.5799 ± 0.0003 Å
• b: 13.5799 ± 0.0003 Å
• c: 37.5593 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6926.4 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No