Information card for entry 4345202

Structure parameters

• Formula: C28 H26 Br2 Mn N4 O8
• Calculated formula: C28 H26 Br2 Mn N4 O8
• SMILES: C1c2cccc[n]2[Mn]23([N]1(CC[N]3(Cc1[n]2cccc1)CC1=CC(=O)C=CC1=O)CC1=CC(=O)C=CC1=O)(Br)Br.O.O.O.O
• 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: 34.991 ± 0.002 Å
• b: 34.991 ± 0.002 Å
• c: 34.991 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 42842 ± 4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 230
• Hermann-Mauguin space group symbol: I a -3 d
• Hall space group symbol: -I 4bd 2c 3
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No