Crystallography Open Database

Information card for entry 7217013

Preview

Coordinates	7217013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 N3
Calculated formula	C26 H19 N3
SMILES	c1(ccccc1)N(c1ccccc1)c1ccc(cc1)/C=C(\C#N)c1ccccn1
Title of publication	The effect of the supramolecular network of (Z)-3-(4-(diphenylamino)phenyl)-2-(pyridin-2-yl)-acrylonitrile on the fluorescence behavior of a single crystal: experimental and theoretical studies
Authors of publication	Percino, M. Judith; Cerón, Margarita; Soriano-Moro, Guillermo; Castro, M. Eugenia; Chapela, Víctor M.; Bonilla, José; Reyes-Reyes, Marisol; López-Sandoval, Román
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	36
Pages of publication	8591
a	12.9551 ± 0.0002 Å
b	11.293 ± 0.00015 Å
c	14.6992 ± 0.0003 Å
α	90°
β	115.648 ± 0.002°
γ	90°
Cell volume	1938.63 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0427
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
180501 (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 7/21/70.	7217013.cif
123414	2014-09-08	cif/ Updating files of 7217013 Original log message: Adding full bibliography for 7217013.cif.	7217013.cif
118920	2014-07-03	cif/ Adding structures of 7217013 via cif-deposit CGI script.	7217013.cif