Crystallography Open Database

Information card for entry 4001533

Preview

Coordinates	4001533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 N5 Na O4 S2
Calculated formula	C22 H28 N5 Na O4 S2
SMILES	Cc1ccc(cc1)Nc1nc(Nc2ccc(cc2)C)nc(n1)C(=O)[O-].[Na]([O]=S(C)C)[O]=S(C)C
Title of publication	A New Class of Selective Low-Molecular-Weight Gelators Based on Salts of Diaminotriazinecarboxylic Acids
Authors of publication	Lebel, Olivier; Perron, Marie-Ève; Maris, Thierry; Zalzal, Sylvia F.; Nanci, Antonio; Wuest, James D.
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	16
Pages of publication	3616
a	15.8524 ± 0.0003 Å
b	10.4636 ± 0.0002 Å
c	15.8729 ± 0.0003 Å
α	90°
β	105.021 ± 0.0009°
γ	90°
Cell volume	2542.93 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0636
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001533.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001533.cif
47602	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001533 via cif-deposit CGI script.	4001533.cif