Information card for entry 1560179

Structure parameters

• Formula: C62 H26 Al F20 N6
• Calculated formula: C62 H26 Al F20 N6
• SMILES: [Al]1234([N](=C(c5[n]1c(ccc5)C(=[N]2c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)[N](=C(c1[n]3c(ccc1)C(=[N]4c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
• 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: 10.6538 ± 0.0002 Å
• b: 21.0744 ± 0.0004 Å
• c: 27.7419 ± 0.0006 Å
• α: 90°
• β: 90.186 ± 0.0015°
• γ: 90°
• Cell volume: 6228.6 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No