Crystallography Open Database

Information card for entry 4117815

Preview

Coordinates	4117815.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
178949 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117815.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4117815.cif
74941	2013-03-05	cif/ Adding structures of 4117815 via cif-deposit CGI script.	4117815.cif