Information card for entry 4345200

Structure parameters

• Common name: N-(2,5-Dihydroxybenzyl)-N,N?-bis(2-pyridinylmethyl)-1,2- ethanediamine trifluoroacetate
• Formula: C23 H25 F3 N4 O4
• Calculated formula: C23 H25 F3 N4 O4
• Title of publication: Adding a Second Quinol to a Redox-Responsive MRI Contrast Agent Improves Its Relaxivity Response to H2O2.
• Authors of publication: Yu, Meng; Ward, Meghan B.; Franke, Alicja; Ambrose, Stephen L.; Whaley, Zachary L.; Bradford, Thomas Miller; Gorden, John D.; Beyers, Ronald J.; Cattley, Russell C.; Ivanović-Burmazović, Ivana; Schwartz, Dean D.; Goldsmith, Christian R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 2812 - 2826
• a: 14.7986 ± 0.0009 Å
• b: 13.1965 ± 0.0008 Å
• c: 11.7993 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2304.3 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No