Crystallography Open Database

Information card for entry 1516421

Preview

Coordinates	1516421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 O2
Calculated formula	C38 H38 O2
SMILES	O(c1ccc(/C=C/c2c3c(c(/C=C/c4ccc(OCCCC)cc4)c4c2cccc4)cccc3)cc1)CCCC
Title of publication	Aggregation-Induced Emission in the Crystals of 9,10-Distyrylanthracene Derivatives: The Essential Role of Restricted Intramolecular Torsion
Authors of publication	He, Jiating; Xu, Bin; Chen, Feipeng; Xia, Haijian; Li, Kunpeng; Ye, Ling; Tian, Wenjing
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2009
Journal volume	113
Journal issue	22
Pages of publication	9892
a	9.5989 ± 0.0019 Å
b	12.563 ± 0.003 Å
c	14.354 ± 0.003 Å
α	110.05 ± 0.03°
β	107.52 ± 0.03°
γ	99.46 ± 0.03°
Cell volume	1479.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1582
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1941
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
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.	1516421.cif
114852	2014-05-29	cif/ Adding structures of 1516421 via cif-deposit CGI script.	1516421.cif