Information card for entry 7042830

Structure parameters

• Formula: C20 H16 Br2 N4 O2
• Calculated formula: C20 H16 Br2 N4 O2
• SMILES: c1(cccc(n1)C(=O)NCc1cccc(CNC(=O)c2cccc(n2)Br)c1)Br
• 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: 8.5949 ± 0.0003 Å
• b: 8.5949 ± 0.0003 Å
• c: 27.0385 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1997.4 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No