Crystallography Open Database

Information card for entry 7206996

7206995 << 7206996 >> 7206997

Preview

Coordinates	7206996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H32 O14 S4
Calculated formula	C35 H32 O14 S4
SMILES	c1(c2cccc1Sc1cccc(c1OCC(=O)O)Sc1c(c(ccc1)Sc1c(c(ccc1)S2)OCC(=O)O)OCC(=O)O)OCC(=O)O.CC(=O)C.O
Title of publication	Invariant water inclusion property of 1,3-alternate p-tert-butylthiacalix[4]arene tetra-methyleneoxycarboxylic acid
Authors of publication	Li, Yan; Yang, Weiping; Guo, Rong; Chen, Yuanyin; Gong, Shuling
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	4
Pages of publication	1455
a	10.0799 ± 0.0016 Å
b	10.1897 ± 0.0017 Å
c	20.368 ± 0.003 Å
α	98.999 ± 0.002°
β	90.299 ± 0.002°
γ	115.445 ± 0.002°
Cell volume	1859.7 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
180400 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/69.	7206996.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206996.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206996.cif
32456	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 7206992, 7206993, 7206994, 7206995, 7206996, 7206997 via cif-deposit CGI script.	7206996.cif