Crystallography Open Database

Information card for entry 7221764

Preview

Coordinates	7221764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 N3 O4
Calculated formula	C24 H16 N3 O4
SMILES	N#CC(=C1c2ccccc2OC(=C1)/C=C/c1ccc(NC(=O)C(=O)OCC)cc1)C#N
Title of publication	A Near-infrared Chemodosimeter with Pi-Selective Colorimetric and Fluorescent Sensing and Its Application In vivo Imaging
Authors of publication	Zang, Tie Nan; Zhao, Rui Rui; Yang, Xing Zhu; Gao, Yan; Wang, Guang Ke; Zhou, Ying; Liu, Bo; Zhang, Jun Feng
Journal of publication	RSC Adv.
Year of publication	2015
a	9.1046 ± 0.0011 Å
b	27.117 ± 0.003 Å
c	8.5164 ± 0.0011 Å
α	90°
β	102.813 ± 0.002°
γ	90°
Cell volume	2050.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	7221764.cif
153334	2015-08-11	cif/ Adding structures of 7221764 via cif-deposit CGI script.	7221764.cif