Crystallography Open Database

Information card for entry 1514904

Preview

Coordinates	1514904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 Na O7 S
Calculated formula	C22 H33 Na O7 S
SMILES	S(=O)(=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)OCC.[Na+].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	7.35356 ± 0.00014 Å
b	22.3698 ± 0.0004 Å
c	28.078 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4618.77 ± 0.16 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282761 (current)	2023-04-20	cif/1 Fixing some Z values and formulae	1514904.cif
176729	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.	1514904.cif
110404	2014-04-18	cif/ Adding structures of 1514903, 1514904 via cif-deposit CGI script.	1514904.cif