Information card for entry 1560180

Structure parameters

• Formula: C35 H21 Al Cl2 F10 N3 O
• Calculated formula: C35 H21 Al Cl2 F10 N3 O
• SMILES: Cl[Al]12(Cl)[n]3c(C(=[N]2c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cccc3C(=[N]1c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.O1CCCC1
• Title of publication: Delocalization tunable by ligand substitution in [L₂Al] ^<i>n</i>- complexes highlights a mechanism for strong electronic coupling.
• Authors of publication: Arnold, Amela; Sherbow, Tobias J.; Bohanon, Amanda M.; Sayler, Richard I.; Britt, R. David; Smith, Allison M.; Fettinger, James C.; Berben, Louise A.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 675 - 682
• a: 13.3802 ± 0.0009 Å
• b: 15.1258 ± 0.0009 Å
• c: 17.4402 ± 0.0015 Å
• α: 90°
• β: 110.95 ± 0.001°
• γ: 90°
• Cell volume: 3296.3 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No