Information card for entry 7106097

Structure parameters

• Formula: C76 H88 Ga4 N8
• Calculated formula: C76 H88 Ga4 N8
• SMILES: c12ccccc1[n]1[Ga](C)(n3c(C)[n](c4c3cccc4)[Ga](C)(n3c(C)[n](c4c3cccc4)[Ga](C)(n3c(C)[n](c4c3cccc4)[Ga](n2c1C)(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: 16.8104 ± 0.0015 Å
• b: 16.8104 ± 0.0015 Å
• c: 13.0585 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3690.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0244
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No