Information card for entry 1558716

Structure parameters

• Formula: C58 H58 Cu3 N6 O13
• Calculated formula: C58 H58 Cu3 N6 O13
• 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: 7.7799 ± 0.0003 Å
• b: 15.1586 ± 0.0009 Å
• c: 15.4901 ± 0.0009 Å
• α: 116.604 ± 0.006°
• β: 100.395 ± 0.004°
• γ: 98.422 ± 0.004°
• Cell volume: 1551.99 ± 0.18 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No