Information card for entry 4512735

Structure parameters

• Formula: C42 H40 Cu2 N12 O10
• Calculated formula: C42 H40 Cu2 N12 O10
• 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: 12.4202 ± 0.0006 Å
• b: 13.843 ± 0.0006 Å
• c: 13.9603 ± 0.0008 Å
• α: 90°
• β: 115.446 ± 0.006°
• γ: 90°
• Cell volume: 2167.4 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No