Crystallography Open Database

Information card for entry 7233826

Preview

Coordinates	7233826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 N O3
Calculated formula	C20 H11 N O3
SMILES	c12c3c(ccc2cc(cc1)O)c(c(c(=O)o3)C#N)c1ccccc1
Title of publication	Engineering fused coumarin dyes: a molecular level understanding of aggregation quenching and tuning electroluminescence via alkyl chain substitution
Authors of publication	Sunil Kumar; Punita Singh; Ritu Srivastava; Rik Rani Koner; Avijit Pramanik; Jomon Mathew; Sougata Sinha; Madhu Rawat; R. S. Anand; Subrata Ghosh
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	6637 - 6647
a	13.1356 ± 0.0012 Å
b	10.4952 ± 0.001 Å
c	10.6469 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1467.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
218256 (current)	2019-09-13	cif/ Adding structures of 7233826 via cif-deposit CGI script.	7233826.cif