Crystallography Open Database

Information card for entry 1543895

Preview

Coordinates	1543895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N2 O3
Calculated formula	C12 H12 N2 O3
SMILES	O(c1ccc(c(OC)c1)/C=C(\C#N)C(=O)N)C
Title of publication	Aggregation-induced enhanced green light emission from a simple donor-π-acceptor (D-π-A) material: a structure-property relationship study.
Authors of publication	Gupta, Vinod Kumar; Singh, Ram Adhar
Journal of publication	Faraday discussions
Year of publication	2017
Journal volume	196
Pages of publication	131 - 142
a	10.531 ± 0.0011 Å
b	15.6321 ± 0.0015 Å
c	13.7351 ± 0.0018 Å
α	90°
β	94.071 ± 0.01°
γ	90°
Cell volume	2255.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1469
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.2164
Weighted residual factors for all reflections included in the refinement	0.2624
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
193859 (current)	2017-03-05	cif/ Updating files of 1543895, 1543896 Original log message: Adding full bibliography for 1543895--1543896.cif.	1543895.cif
185802	2016-08-13	cif/ Adding structures of 1543895, 1543896 via cif-deposit CGI script.	1543895.cif