Information card for entry 4308561

Structure parameters

• Formula: C78 H92 Ba5 Cl3.5 N12 O54.5
• Calculated formula: C78 H92 Ba5 Cl3.5 N12 O54.5
• Title of publication: Pentanuclear Ba(II) Complex of a Macrocyclic Ligand
• Authors of publication: Alberto Freiría; Rufina Bastida; M del Carmen Fernández-Fernández; Alejandro Macías; Laura Valencia; Manuel Vicente
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 930 - 934
• a: 16.649 ± 0.003 Å
• b: 28.644 ± 0.007 Å
• c: 24.366 ± 0.005 Å
• α: 90°
• β: 95.54 ± 0.019°
• γ: 90°
• Cell volume: 11566 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.228
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No