Crystallography Open Database

Information card for entry 7220917

7220916 << 7220917 >> 7220918

Preview

Coordinates	7220917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O2
Calculated formula	C17 H13 N O2
SMILES	c1(ccc(cc1)C#Cc1ccc(c(c1)OC)OC)C#N
Title of publication	Transformation of photophysical properties from solution to solid state in alkoxy-cyano-diphenylacetylene molecules.
Authors of publication	Karunakaran, Venugopal; Prabhu, Deepak D.; Das, Suresh; Varughese, Sunil
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2015
Journal volume	17
Journal issue	28
Pages of publication	18768 - 18779
a	8.804 ± 0.007 Å
b	7.685 ± 0.005 Å
c	21.631 ± 0.015 Å
α	90°
β	100.287 ± 0.012°
γ	90°
Cell volume	1440 ± 1.8 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	4
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	0.1273
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1986
Goodness-of-fit parameter for all reflections included in the refinement	1.182
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220917.cif
143768	2015-07-11	cif/ Updating files of 7220917 Original log message: Adding full bibliography for 7220917.cif.	7220917.cif
139795	2015-06-30	cif/ Adding structures of 7220917 via cif-deposit CGI script.	7220917.cif