Information card for entry 1560182

Structure parameters

• Formula: C88 H84 Al N10
• Calculated formula: C88 H84 Al N10
• SMILES: C1(c2cccc3C(=[N]([Al]45([N]=1c1ccc(N(C)C)cc1)([n]23)[N](=C(c1cccc(C(=[N]5c2ccc(N(C)C)cc2)c2ccccc2)[n]41)c1ccccc1)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 24.1574 ± 0.0004 Å
• b: 16.2905 ± 0.0003 Å
• c: 19.344 ± 0.0003 Å
• α: 90°
• β: 110.105 ± 0.001°
• γ: 90°
• Cell volume: 7148.7 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No