Crystallography Open Database

Information card for entry 1513266

Preview

Coordinates	1513266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O2
Calculated formula	C20 H22 O2
SMILES	O(c1cc2c(cc3c(c2)cccc3)cc1OCCC)CCC
Title of publication	Striking Correlation between the Unusual Trigonal Crystal Packing and the Ability to Self-Assemble into Nanofibers of 2,3-Di-n-alkyloxyanthracenes†
Authors of publication	Olive, Alexandre G. L.; Raffy, Guillaume; Allouchi, Hassan; Léger, Jean-Michel; Del Guerzo, André; Desvergne, Jean-Pierre
Journal of publication	Langmuir
Year of publication	2009
Journal volume	25
Journal issue	15
Pages of publication	8606 - 8614
a	8.5062 ± 0.0003 Å
b	7.964 ± 0.0003 Å
c	24.0314 ± 0.001 Å
α	90°
β	91.547 ± 0.002°
γ	90°
Cell volume	1627.37 ± 0.11 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0854
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	1513266.cif
99184	2014-01-30	cif/ Adding structures of 1513266 via cif-deposit CGI script.	1513266.cif