Information card for entry 4512736

Structure parameters

• Formula: C20 H26 Cu N6 O9
• Calculated formula: C20 H26 Cu N6 O9
• Title of publication: A New Quartz-like Metal‒Organic Framework Constructed from a Versatile Pyrazole-Based Spacer
• Authors of publication: Guedes, Guilherme P.; Santos, Igor F.; Mercante, Luiza A.; Speziali, Nivaldo L.; Resende, Jackson A. L. C.; Bernardino, Alice M. R.; Andruh, Marius; Vaz, Maria G. F.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1027
• a: 11.3128 ± 0.0016 Å
• b: 11.3128 ± 0.0016 Å
• c: 34.111 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3780.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No