Crystallography Open Database

Information card for entry 7212934

Preview

Coordinates	7212934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H46 Cl6
Calculated formula	C76 H46 Cl6
Title of publication	Synthesis, structure, and optoelectronic properties of a new twistacene 1,2,3,4,6,13-hexaphenyl-7 : 8,11 : 12-bisbenzo-pentacene
Authors of publication	Xiao, Jinchong; Divayana, Yoga; Zhang, Qichun; Doung, Hieu M.; Zhang, Hua; Boey, Freddy; Sun, Xiao Wei; Wudl, Fred
Journal of publication	Journal of Materials Chemistry
Year of publication	2010
Journal volume	20
Journal issue	37
Pages of publication	8167
a	8.0402 ± 0.0004 Å
b	18.326 ± 0.0009 Å
c	38.1833 ± 0.0018 Å
α	90°
β	91.227 ± 0.001°
γ	90°
Cell volume	5624.8 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1233
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
180460 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/29.	7212934.cif
93680	2014-01-13	cif/ Adding structures of 7212934 via cif-deposit CGI script.	7212934.cif