Information card for entry 4331164

Structure parameters

• Formula: C59 H82 Al4 N7
• Calculated formula: C59 H82 Al4 N7
• SMILES: c1n2c3cc(c(cc3[n]1[Al](n1c[n]([Al](n3c[n](c4c3cc(c(c4)C)C)[Al]([n]3cn([Al]2(CC)CC)c2cc(c(C)cc32)C)(CC)CC)(CC)CC)c2cc(c(C)cc12)C)(CC)CC)C)C.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: 11.2464 ± 0.0017 Å
• b: 14.595 ± 0.002 Å
• c: 19.441 ± 0.003 Å
• α: 76.446 ± 0.002°
• β: 85.244 ± 0.002°
• γ: 70.262 ± 0.002°
• Cell volume: 2919.9 ± 0.7 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: 0.1111
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No