Information card for entry 1515296

Structure parameters

• Formula: C9 H10 N6 O9 Zn
• Calculated formula: C9 H10 N6 O9 Zn
• SMILES: [Zn]123(ON(=[O]1)=O)(ON(=[O]2)=O)([OH2])[n]1ccccc1c1[n]3nn(c1)CC(=O)O
• Title of publication: Dual-function triazole-pyridine derivatives as inhibitors of metal-induced amyloid-β aggregation.
• Authors of publication: Jones, Michael R.; Service, Erin L.; Thompson, John R.; Wang, Michael C. P.; Kimsey, Isaac J.; DeToma, Alaina S.; Ramamoorthy, Ayyalusamy; Lim, Mi Hee; Storr, Tim
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 910 - 920
• a: 7.1753 ± 0.0003 Å
• b: 9.9395 ± 0.0004 Å
• c: 11.0467 ± 0.0005 Å
• α: 75.271 ± 0.003°
• β: 74.091 ± 0.003°
• γ: 80.029 ± 0.003°
• Cell volume: 728.22 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No