Crystallography Open Database

Information card for entry 7111670

Preview

Coordinates	7111670.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,7-Bis(2-hexyloxy-S,S-dioxide-dibenzothiophene-3-yl)-2,8-di(cyclohexylmethoxy) dibenzothiophene-S,S-dioxide
Formula	C63 H72 O11 S3
Calculated formula	C63 H72 O11 S3
Title of publication	The interplay of conformation and photophysical properties in deep-blue fluorescent oligomers
Authors of publication	Li, Haiying; Batsanov, Andrei S.; Moss, Kathryn C.; Vaughan, Helen L.; Dias, Fernando B.; Kamtekar, Kiran T.; Bryce, Martin R.; Monkman, Andrew P.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	26
Pages of publication	4812 - 4814
a	21.067 ± 0.002 Å
b	9.537 ± 0.001 Å
c	29.216 ± 0.003 Å
α	90°
β	108.936 ± 0.003°
γ	90°
Cell volume	5552.3 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1525
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	0.856
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180230 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111670.cif
96724	2014-01-29	cif/ Adding structures of 7111668, 7111669, 7111670 via cif-deposit CGI script.	7111670.cif