Information card for entry 1513737

Structure parameters

• Formula: C57 H48 N8 O9 S4 Zn2
• Calculated formula: C57 H48 N8 O9 S4 Zn2
• SMILES: [Zn]123(Oc4c(=[O]1)c(n(cc4)Cc1sc4c(n1)cccc4)C)[O]([Zn]14([O]=c5c(n(ccc5[O]31)Cc1sc3ccccc3n1)C)Oc1c(=[O]4)c(n(cc1)Cc1sc3c(n1)cccc3)C)c1c(=[O]2)c(n(cc1)Cc1sc2c(n1)cccc2)C.OC
• Title of publication: 3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents.
• Authors of publication: Telpoukhovskaia, Maria A.; Rodríguez-Rodríguez, Cristina; Cawthray, Jacqueline F.; Scott, Lauren E.; Page, Brent D. G.; Alí-Torres, Jorge; Sodupe, Mariona; Bailey, Gwendolyn A.; Patrick, Brian O.; Orvig, Chris
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 249 - 262
• a: 22.486 ± 0.0007 Å
• b: 16.5586 ± 0.0005 Å
• c: 28.6689 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10674.5 ± 0.6 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1322
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No