Information card for entry 4345201

Structure parameters

• Common name: [Mn(H4qtp2)Br2]
• Formula: C30 H33 Br2 Mn N5 O5
• Calculated formula: C28 H30 Br2 Mn N4 O4
• SMILES: c1c(C[N]23[Mn]4([n]5ccccc5C3)([n]3ccccc3C[N]4(CC2)Cc2c(O)ccc(O)c2)(Br)Br)c(O)ccc1O
• 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: 9.6411 ± 0.0002 Å
• b: 21.9027 ± 0.0006 Å
• c: 15.3507 ± 0.0004 Å
• α: 90°
• β: 99.881 ± 0.001°
• γ: 90°
• Cell volume: 3193.46 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No