Information card for entry 4341349

Structure parameters

• Formula: C23 H33 Cl2 N3 O S Zn
• Calculated formula: C23 H33 Cl2 N3 O S Zn
• SMILES: [Zn]1(Cl)(Cl)Oc2c(c3sc4c([n]13)cccc4)ccc(N(CC)CC)c2.[NH+](CC)(CC)CC
• Title of publication: Small Bifunctional Chelators That Do Not Disaggregate Amyloid β Fibrils Exhibit Reduced Cellular Toxicity.
• Authors of publication: Sharma, Anuj K.; Kim, Jaekwang; Prior, John T.; Hawco, Nicholas J.; Rath, Nigam P.; Kim, Jungsu; Mirica, Liviu M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11367 - 11376
• a: 25.5583 ± 0.0011 Å
• b: 25.5583 ± 0.0011 Å
• c: 15.3021 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9995.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No