Crystallography Open Database

Information card for entry 1516015

Preview

Coordinates	1516015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H72 N2 O4
Calculated formula	C68 H72 N2 O4
SMILES	c1c(cc2c(c3c(cc2)cc(cn3)C#Cc2ccc(cc2)C#Cc2ccc(c(c2)OCCCCCC)OCCCCCC)n1)C#Cc1ccc(cc1)C#Cc1ccc(c(c1)OCCCCCC)OCCCCCC
Title of publication	Rigid tetracatenar liquid crystals derived from 1,10-phenanthroline
Authors of publication	Cardinaels, Thomas; Ramaekers, Jan; Nockemann, Peter; Driesen, Kris; Van Hecke, Kristof; Van Meervelt, Luc; Wang, Guojie; De Feyter, Steven; Iglesias, Eva Fernandez; Guillon, Daniel; Donnio, Bertrand; Binnemans, Koen; Bruce, Duncan W.
Journal of publication	Soft Matter
Year of publication	2008
Journal volume	4
Journal issue	11
Pages of publication	2172
a	10.3183 ± 0.0004 Å
b	17.5597 ± 0.0006 Å
c	17.9247 ± 0.0006 Å
α	118.281 ± 0.002°
β	100.373 ± 0.002°
γ	94.895 ± 0.002°
Cell volume	2758.18 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1845
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.2328
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54178 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.	1516015.cif
113219	2014-05-08	cif/ Adding structures of 1516015 via cif-deposit CGI script.	1516015.cif