Crystallography Open Database

Information card for entry 1543754

Preview

Coordinates	1543754.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2Z, 2'Z)-3,3'-(1,4-phenylene)bis(2-(naphthalen-2-yl) acrylonitrile
Chemical name	PBNA
Formula	C32 H20 N2
Calculated formula	C32 H20 N2
SMILES	N#CC(=C\c1ccc(/C=C(c2cc3ccccc3cc2)\C#N)cc1)/c1cc2ccccc2cc1
Title of publication	Restorable piezochromism phenomenon in an AIE molecular crystal: combined synchronous Raman scattering.
Authors of publication	Liu, Liqun; Wang, Kai; Deng, Jian; Zhang, Zhe; Wang, Yan; Ma, Yuguang
Journal of publication	Faraday discussions
Year of publication	2017
Journal volume	196
Pages of publication	415 - 426
a	46.53 ± 0.009 Å
b	6.7629 ± 0.0014 Å
c	7.2639 ± 0.0015 Å
α	90°
β	97.22 ± 0.03°
γ	90°
Cell volume	2267.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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
193856 (current)	2017-03-05	cif/ Updating files of 1543754 Original log message: Adding full bibliography for 1543754.cif.	1543754.cif
184745	2016-07-30	cif/ Adding structures of 1543754 via cif-deposit CGI script.	1543754.cif