Information card for entry 4331167

Structure parameters

• Formula: C93 H139 Al4 N8
• Calculated formula: C93 H139 Al4 N8
• SMILES: [Al]1(n2c([n]([Al](n3c([n]([Al](n4c([n]([Al](n5c([n]1c1c5cc(c(c1)C)C)C)(CC(C)C)CC(C)C)c1c4cc(c(c1)C)C)C)(CC(C)C)CC(C)C)c1c3cc(c(c1)C)C)C)(CC(C)C)CC(C)C)c1c2cc(c(c1)C)C)C)(CC(C)C)CC(C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 10.736 ± 0.004 Å
• b: 24.312 ± 0.009 Å
• c: 35.008 ± 0.013 Å
• α: 90°
• β: 98.163 ± 0.006°
• γ: 90°
• Cell volume: 9045 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1656
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2123
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No