Crystallography Open Database

Information card for entry 1513377

Preview

Coordinates	1513377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 O4
Calculated formula	C28 H20 O4
SMILES	Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O
Title of publication	Structural Features and Thermal Stability of 25,26,27,28-Tetrahydroxycalix[4]arene Molecular Complexes with Solvents
Authors of publication	Surov, Oleg V.; Voronova, Marina I.; Barannikov, Vladimir P.; Shaposhnikov, Gennady P.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	1
Pages of publication	338
a	14.766 ± 0.0017 Å
b	14.766 ± 0.0017 Å
c	17.858 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	3372 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1513377.cif
104354	2014-03-10	cif/ Adding structures of 1513377 via cif-deposit CGI script.	1513377.cif