Information card for entry 7042831

Structure parameters

• Formula: C52 H51 Cu2 N19 O18
• Calculated formula: C52 H51 Cu2 N19 O18
• Title of publication: A folded [2×2] metallo-supramolecular grid from a bis-tridentate (1,2,3-triazol-4-yl)-picolinamide (tzpa) ligand
• Authors of publication: Barry, Dawn; Hawes, Chris Samuel; Byrne, Joseph Peter; la Cour Poulsen, Bjørn; Ruether, Manuel; O'Brien, John E; Gunnlaugsson, Thorfinnur
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.4413 ± 0.0008 Å
• b: 29.901 ± 0.002 Å
• c: 15.8843 ± 0.001 Å
• α: 90°
• β: 91.688 ± 0.002°
• γ: 90°
• Cell volume: 5906.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No