Crystallography Open Database

Information card for entry 4106657

Preview

Coordinates	4106657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H95 Cl9 N6 O18 S6
Calculated formula	C93 H92 Cl9 N6 O18 S6
Title of publication	Electro-Functional Octupolar π-Conjugated Columnar Liquid Crystals
Authors of publication	Takuma Yasuda; Tomohiro Shimizu; Feng Liu; Goran Ungar; Takashi Kato
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13437 - 13444
a	10.8463 ± 0.0016 Å
b	12.4881 ± 0.0019 Å
c	20.328 ± 0.004 Å
α	76.245 ± 0.007°
β	80.117 ± 0.008°
γ	64.878 ± 0.006°
Cell volume	2413.6 ± 0.7 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178812 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106657.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106657.cif
53462	2012-04-20	cif/ Adding structures of 4106657 via cif-deposit CGI script.	4106657.cif