Information card for entry 7106096

Structure parameters

• Formula: C76 H88 Al4 N8
• Calculated formula: C76 H88 Al4 N8
• SMILES: Cc1n2[Al](n3c4ccccc4[n](c3C)[Al](C)([n]3c(C)n(c4ccccc34)[Al](C)([n]3c(C)n(c4ccccc34)[Al](C)([n]1c1c2cccc1)C)C)C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Steric control of conformation in self-assembly metallacalix[4]arenes derived from AlMe3 or GaMe3 with benzimidazolyl ligands
• Authors of publication: Ernesto Rufino-Felipe; Miguel-Angel Munoz-Hernandez
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3210
• a: 16.646 ± 0.0018 Å
• b: 16.646 ± 0.0018 Å
• c: 12.909 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3576.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No