Information card for entry 4117815

Structure parameters

• Formula: C44 H40 Cu N6 O4 S2
• Calculated formula: C44 H40 Cu N6 O4 S2
• SMILES: c1cccc(n1)C[N]1([Cu]2([N](Cc3ccccn3)(C)Cc3c(O2)c(OC)cc(c3)c2nc3c(s2)cccc3)Oc2c(C1)cc(cc2OC)c1nc2c(s1)cccc2)C
• Title of publication: Bifunctional Compounds for Controlling Metal-Mediated Aggregation of the Aβ42 Peptide
• Authors of publication: Anuj K. Sharma; Stephanie T. Pavlova; Jaekwang Kim; Darren Finkelstein; Nicholas J. Hawco; Nigam P. Rath; Jungsu Kim; Liviu M. Mirica
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6625 - 6636
• a: 17.176 ± 0.007 Å
• b: 11.301 ± 0.004 Å
• c: 10.045 ± 0.004 Å
• α: 90°
• β: 96.726 ± 0.011°
• γ: 90°
• Cell volume: 1936.4 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No