Information card for entry 1515295

Structure parameters

• Formula: C13 H17 Cl2 Cu N5 O
• Calculated formula: C13 H17 Cl2 Cu N5 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: 12.4564 ± 0.0003 Å
• b: 8.7526 ± 0.0002 Å
• c: 14.9349 ± 0.0004 Å
• α: 90°
• β: 96.602 ± 0.002°
• γ: 90°
• Cell volume: 1617.49 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No