Crystallography Open Database

Information card for entry 1513086

Preview

Coordinates	1513086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 N4
Calculated formula	C34 H40 N4
SMILES	C(=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
Title of publication	Mechanochromism and Polymorphism-Dependent Emission of Tetrakis(4-(dimethylamino)phenyl)ethylene
Authors of publication	Qi, Qingkai; Zhang, Jibo; Xu, Bin; Li, Bao; Zhang, Sean Xiao-An; Tian, Wenjing
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	47
Pages of publication	24997
a	11.81 ± 0.002 Å
b	11.257 ± 0.002 Å
c	23.291 ± 0.007 Å
α	90°
β	108.84 ± 0.03°
γ	90°
Cell volume	2930.5 ± 1.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
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	0.1853
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.2075
Weighted residual factors for all reflections included in the refinement	0.2553
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1513086.cif
91680	2013-12-13	cif/ Adding structures of 1513086 via cif-deposit CGI script.	1513086.cif