Information card for entry 1558703

Structure parameters

• Formula: C18 H16 Cu N2 O4
• Calculated formula: C18 H16 Cu N2 O4
• Title of publication: Pressure-and Temperature Induced Phase Transitions, Piezochromism, NLC Behaviour and Pressure Controlled Jahn-Teller Switching in a Cu-based Framework
• Authors of publication: McMonagle, Charlie; Comar, Priyanka; Nichol, Gary Stephen; Allan, David Robert; Barreda-Argūeso, José A; Gonzalez, Jesus Antonio; Rodriguez, Fernando; Valiente, Rafael; Turner, Gemma; Brechin, Euan K.; Moggach, Stephen A.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 24.8906 ± 0.0016 Å
• b: 24.8906 ± 0.0016 Å
• c: 7.757 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4161.9 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections: 0.1519
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No