Crystallography Open Database

Information card for entry 1503674

Preview

Coordinates	1503674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H44.5 N4 O20.25 S8
Calculated formula	C48 H42 N4 O20.25 S8
SMILES	S1c2c(O)c(Sc3c(O)c(Sc4c(O)c(Sc5c(O)c1cc(S(=O)(=O)[O-])c5)cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3)cc(S(=O)(=O)[O-])c2.[n+]12ccccc1c1[n+](cccc1)CC2.[n+]12ccccc1c1[n+](cccc1)CC2.O.O.O.O.O
Title of publication	Highly effective binding of viologens by p-sulfonatocalixarenes for the treatment of viologen poisoning.
Authors of publication	Wang, Kui; Guo, Dong-Sheng; Zhang, Hong-Qing; Li, Dong; Zheng, Xi-Long; Liu, Yu
Journal of publication	Journal of medicinal chemistry
Year of publication	2009
Journal volume	52
Journal issue	20
Pages of publication	6402 - 6412
a	12.6727 ± 0.0005 Å
b	30.0947 ± 0.0013 Å
c	13.5037 ± 0.0006 Å
α	90°
β	96.832 ± 0.003°
γ	90°
Cell volume	5113.5 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503674.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503674.cif
38972	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503674 via cif-deposit CGI script.	1503674.cif