Crystallography Open Database

Information card for entry 7054980

Preview

Coordinates	7054980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N4 O6 S
Calculated formula	C19 H18 N4 O6 S
SMILES	S(=O)(C)C.o1c(c2ccc(N(=O)=O)cc2)ccc1/C=N/Nc1ccc(cc1)N(=O)=O
Title of publication	Colorimetric probes designed to provide high sensitivity and single selectivity for CN−in aqueous solution
Authors of publication	Zhu, Xin; Lin, Qi; Lou, Jin-Chao; Lu, Tao-Tao; Zhang, You-Ming; Wei, Tai-Bao
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	9
Pages of publication	7206
a	14.3506 ± 0.0015 Å
b	11.464 ± 0.0005 Å
c	13.8015 ± 0.0012 Å
α	90°
β	118.252 ± 0.012°
γ	90°
Cell volume	2000.1 ± 0.4 Å³
Cell temperature	291.89 ± 0.1 K
Ambient diffraction temperature	291.89 ± 0.1 K
Number of distinct elements	5
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	0.0978
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
155219 (current)	2015-09-08	cif/ Updating files of 7054980 Original log message: Adding full bibliography for 7054980.cif.	7054980.cif
139993	2015-07-04	cif/ Adding structures of 7054980 via cif-deposit CGI script.	7054980.cif