Information card for entry 7106095

Structure parameters

• Formula: C36 H44 Ga4 N8
• Calculated formula: C36 H44 Ga4 N8
• SMILES: c1n2c3ccccc3[n]1[Ga](n1c[n](c3ccccc13)[Ga](n1c[n](c3c1cccc3)[Ga](n1c[n]([Ga]2(C)C)c2ccccc12)(C)C)(C)C)(C)C
• 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: 10.101 ± 0.003 Å
• b: 11.384 ± 0.004 Å
• c: 17.487 ± 0.006 Å
• α: 90°
• β: 98.261 ± 0.01°
• γ: 90°
• Cell volume: 1990 ± 1.1 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: 0.0699
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0951
• 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