Information card for entry 4331165

Structure parameters

• Formula: C160 H240 Al8 N16
• Calculated formula: C80 H120 Al4 N8
• SMILES: [Al]1(n2c[n]([Al](n3c[n]([Al](n4c[n]([Al](n5c[n]1c1cc(c(cc51)C)C)(CC(C)C)CC(C)C)c1cc(c(cc41)C)C)(CC(C)C)CC(C)C)c1c3cc(c(c1)C)C)(CC(C)C)CC(C)C)c1cc(c(cc21)C)C)(CC(C)C)CC(C)C.c1ccccc1.c1ccccc1
• Title of publication: Calix[4]arenes of Aluminum and Gallium with Benzimidazolyl Ligands: Steric Control of the Conformation via Substitution on the Ligand
• Authors of publication: Ernesto Rufino-Felipe; Miguel-Ángel Muñoz-Hernández; Hugo F. Saucedo-Azpeitia; Sara A. Cortes-Llamas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12834 - 12840
• a: 15.59 ± 0.003 Å
• b: 16.514 ± 0.003 Å
• c: 17.111 ± 0.004 Å
• α: 93.051 ± 0.004°
• β: 95.589 ± 0.004°
• γ: 115.346 ± 0.003°
• Cell volume: 3940.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.2422
• Weighted residual factors for all reflections included in the refinement: 0.2605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No