Crystallography Open Database

Information card for entry 7053003

Preview

Coordinates	7053003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N3 O3
Calculated formula	C21 H17 N3 O3
SMILES	c12ccccc1occ(c2=O)/C=N/c1c(C)n(C)n(c1=O)c1ccccc1
Title of publication	A novel “turn-on” fluorescent probe for Fe3+ in aqueous media based on CN isomerization
Authors of publication	Xu, Huajie; Liu, Zhaodi; Sheng, Liangquan; Chen, Mingming; Huang, Deqian; Zhang, Hong; Song, Chongfu; Chen, Shuisheng
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	2
Pages of publication	274
a	34.465 ± 0.013 Å
b	34.465 ± 0.013 Å
c	7.825 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	8050 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180084 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053003.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7053003.cif
73753	2013-02-21	cif/ Adding structures of 7053003 via cif-deposit CGI script.	7053003.cif