Information card for entry 4122576

Structure parameters

• Formula: C31 H31 F6 Mn N6 O8 S2
• Calculated formula: C31 H31 F6 Mn N6 O8 S2
• SMILES: c12C[N]34CC[N]56Cc7cccc[n]7[Mn]46([N]#CC)([n]2cccc1)([n]1ccccc1C3)Oc1c(cc(cc1)O)C5.C(F)(F)(F)S(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: A mononuclear manganese(II) complex demonstrates a strategy to simultaneously image and treat oxidative stress.
• Authors of publication: Yu, Meng; Ambrose, Stephen L.; Whaley, Zachary L.; Fan, Sanjun; Gorden, John D.; Beyers, Ronald J.; Schwartz, Dean D.; Goldsmith, Christian R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 37
• Pages of publication: 12836 - 12839
• a: 13.0864 ± 0.0001 Å
• b: 19.3897 ± 0.0002 Å
• c: 14.4296 ± 0.0001 Å
• α: 90°
• β: 96.126 ± 0.001°
• γ: 90°
• Cell volume: 3640.48 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1232
• Residual factor for significantly intense reflections: 0.1098
• Weighted residual factors for significantly intense reflections: 0.303
• Weighted residual factors for all reflections included in the refinement: 0.3183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No