Crystallography Open Database

Information card for entry 1514903

Preview

Coordinates	1514903.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4
Formula	C22 H39 Na O9 S
Calculated formula	C22 H39 Na O9 S
SMILES	S(=O)(=O)([C@H]1[C@]23CC[C@@H]4[C@](CCC[C@]4([C@@H]2CC[C@@](C3)(C1=O)C)C)(C)C(=O)O)[O-].C(C)O.[Na+].O.O
Title of publication	A novel Na+ coordination mediated supramolecular organogel based on isosteviol: water-assisted self-assembly, in situ forming and selective gelation abilities
Authors of publication	Zhang, Tao; Wu, Ya; Gao, Lihong; Song, Zhongtai; Zhao, Li; Zhang, Yunxiao; Tao, Jingchao
Journal of publication	Soft Matter
Year of publication	2013
Journal volume	9
Journal issue	3
Pages of publication	638
a	12.847 ± 0.003 Å
b	7.442 ± 0.0015 Å
c	13.875 ± 0.003 Å
α	90°
β	106.04 ± 0.03°
γ	90°
Cell volume	1274.9 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
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.	1514903.cif
110404	2014-04-18	cif/ Adding structures of 1514903, 1514904 via cif-deposit CGI script.	1514903.cif