Information card for entry 4133699

Structure parameters

• Formula: C39 H33 Al Cl2 N3 O2
• Calculated formula: C39 H33 Al Cl2 N3 O2
• SMILES: Cl[Al]12(Cl)[N](=C(c3[n]1c(ccc3)C(=[N]2c1c(OC)cccc1)c1ccccc1)c1ccccc1)c1c(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: 17.8085 ± 0.0003 Å
• b: 11.5261 ± 0.0002 Å
• c: 16.7708 ± 0.0002 Å
• α: 90°
• β: 91.217 ± 0.0007°
• γ: 90°
• Cell volume: 3441.64 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No