Crystallography Open Database

Information card for entry 1502695

Preview

Coordinates	1502695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 O8
Calculated formula	C24 H36 O8
SMILES	O(c1cc2c(cc(OCCOCCOCCOC)cc2)cc1)CCOCCOCCOC
Title of publication	Medium effect on the geometric isomerism of a centrosymmetrically disubstituted naphthalene derivative with flexible methoxytriethylene glycol chains.
Authors of publication	Balomenou, Ioanna; Kaloudi-Chantzea, Antonia; Bokias, Georgios; Kallitsis, Joannis K.; Raptopoulou, Catherine P.; Terzis, Aris; Pistolis, George
Journal of publication	The journal of physical chemistry. B
Year of publication	2010
Journal volume	114
Journal issue	24
Pages of publication	8181 - 8190
a	8.6041 ± 0.0002 Å
b	7.8833 ± 0.0001 Å
c	18.1199 ± 0.0003 Å
α	90°
β	101.13 ± 0.0008°
γ	90°
Cell volume	1205.93 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1502695.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502695.cif
36648	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502695 via cif-deposit CGI script.	1502695.cif