Information card for entry 4124929

Structure parameters

• Formula: C9 H13 Cu F3 N6 S2
• Calculated formula: C9 H13 Cu F3 N6 S2
• SMILES: CNC1=N[N]2=C(C(C)=[N]3[Cu]2(S1)SC(=N3)NCC(F)(F)F)C
• 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: 18.3804 ± 0.0012 Å
• b: 4.2514 ± 0.0003 Å
• c: 19.3037 ± 0.001 Å
• α: 90°
• β: 98.606 ± 0.006°
• γ: 90°
• Cell volume: 1491.45 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No