Information card for entry 4125921

Structure parameters

• Formula: C14.5 H19 Cu N O5
• Calculated formula: C14.5 H19 Cu N O5
• Title of publication: Solvent- and Pressure-Induced Phase Changes in Two 3D Copper Glutarate-Based Metal-Organic Frameworks via Glutarate (+gauche ⇄ -gauche) Conformational Isomerism.
• Authors of publication: Bezuidenhout, Charl X.; Smith, Vincent J.; Esterhuysen, Catharine; Barbour, Leonard J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 16
• Pages of publication: 5923 - 5929
• a: 12.9025 ± 0.0011 Å
• b: 27.615 ± 0.002 Å
• c: 8.5728 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3054.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No