Information card for entry 4130016

Structure parameters

• Formula: C8 H10 Cu N6 O7
• Calculated formula: C8 H8 Cu N6 O7
• Title of publication: Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets.
• Authors of publication: Dos Santos, Leonardo H. R.; Lanza, Arianna; Barton, Alyssa M.; Brambleby, Jamie; Blackmore, William J. A.; Goddard, Paul A.; Xiao, Fan; Williams, Robert C.; Lancaster, Tom; Pratt, Francis L.; Blundell, Stephen J.; Singleton, John; Manson, Jamie L.; Macchi, Piero
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 7
• Pages of publication: 2280 - 2291
• a: 13.6081 ± 0.0005 Å
• b: 9.9487 ± 0.0004 Å
• c: 9.4287 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.48 ± 0.08 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No