Crystallography Open Database

Information card for entry 7211771

Preview

Coordinates	7211771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H28
Calculated formula	C42 H28
SMILES	c12c(c3c(c(c2c(c2c(c1c1ccccc1)cccc2)c1ccccc1)c1ccccc1)cccc3)c1ccccc1
Title of publication	Rubrene micro-crystals from solution routes: their crystallography, morphology and optical properties
Authors of publication	Huang, Liwei; Liao, Qing; Shi, Qiang; Fu, Hongbing; Ma, Jinshi; Yao, Jiannian
Journal of publication	Journal of Materials Chemistry
Year of publication	2010
Journal volume	20
Journal issue	1
Pages of publication	159
a	7.0196 ± 0.0014 Å
b	8.5432 ± 0.0017 Å
c	11.948 ± 0.002 Å
α	93.04 ± 0.03°
β	105.58 ± 0.03°
γ	96.28 ± 0.03°
Cell volume	683.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.2058
Weighted residual factors for all reflections included in the refinement	0.2149
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
180448 (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 7/21/17.	7211771.cif
92355	2014-01-12	cif/ Adding structures of 7211770, 7211771 via cif-deposit CGI script.	7211771.cif