Crystallography Open Database

Information card for entry 7206993

7206992 << 7206993 >> 7206994

Preview

Coordinates	7206993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H72 O16 S4
Calculated formula	C54 H72 O16 S4
SMILES	c12c(c(cc(c1)C(C)(C)C)Sc1cc(cc(c1OCC(=O)O)Sc1c(c(cc(c1)C(C)(C)C)Sc1cc(cc(c1OCC(=O)O)S2)C(C)(C)C)OCC(=O)O)C(C)(C)C)OCC(=O)O.CC(=O)C.CC(=O)C.O.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	10.501 ± 0.008 Å
b	30.32 ± 0.02 Å
c	18.838 ± 0.014 Å
α	90°
β	101.453 ± 0.015°
γ	90°
Cell volume	5878 ± 7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1585
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for significantly intense reflections	0.2411
Weighted residual factors for all reflections included in the refinement	0.2646
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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.	7206993.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206993.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206993.cif
32456	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 7206992, 7206993, 7206994, 7206995, 7206996, 7206997 via cif-deposit CGI script.	7206993.cif