Information card for entry 1551405

Structure parameters

• Chemical name: 2-({(2-{bis{(pyridin-2-yl)methyl}amino}ethyl){(pyridin-2-yl)methyl]amino]methyl)benzene-1,4-diol methanol solvate
• Formula: C28 H33 N5 O3
• Calculated formula: C28 H33 N5 O3
• SMILES: Oc1c(CN(Cc2ncccc2)CCN(Cc2ncccc2)Cc2ncccc2)cc(O)cc1.OC
• Title of publication: Superoxide dismutase activity enabled by a redox-active ligand rather than metal
• Authors of publication: Meghan B. Ward; Andreas Scheitler; Meng Yu; Laura Senft; Annika S. Zillmann; John D. Gorden; Dean D. Schwartz; Ivana Ivanovic-Burmazovic; Christian R. Goldsmith
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 1207 - 1212
• a: 10.2291 ± 0.0006 Å
• b: 11.3937 ± 0.0006 Å
• c: 12.5182 ± 0.0007 Å
• α: 93.769 ± 0.002°
• β: 113.627 ± 0.001°
• γ: 103.02 ± 0.002°
• Cell volume: 1282.25 ± 0.13 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes