Information card for entry 4124928

Structure parameters

• Formula: C13.5 H16 Cu F6 N6 S2
• Calculated formula: C13.5 H16 Cu F6 N6 S2
• Title of publication: Exploiting Copper Redox for (19)F Magnetic Resonance-Based Detection of Cellular Hypoxia.
• Authors of publication: Xie, Da; King, Tyler L.; Banerjee, Arnab; Kohli, Vikraant; Que, Emily L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 9
• Pages of publication: 2937 - 2940
• a: 8.7222 ± 0.0002 Å
• b: 9.0474 ± 0.0003 Å
• c: 13.4007 ± 0.0004 Å
• α: 72.361 ± 0.002°
• β: 82.014 ± 0.002°
• γ: 89.406 ± 0.002°
• Cell volume: 997.44 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No