Crystallography Open Database

Information card for entry 1513737

Preview

Coordinates	1513737.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513737.cif
105589	2014-03-12	cif/ Adding structures of 1513737, 1513738, 1513739, 1513740, 1513741, 1513742, 1513743, 1513744 via cif-deposit CGI script.	1513737.cif