Crystallography Open Database

Information card for entry 7216782

Preview

Coordinates	7216782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N4 O7 S
Calculated formula	C15 H16 N4 O7 S
SMILES	c1(c(cc(cc1)O)O)/C=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1.S(C)(=O)C
Title of publication	8(E)-4-[{2-(2,4-dinitrophenyl)hydrazono}benzene-1,3-diol] as a solvatochromic Schiff base and chromogenic signaling of water content by its deprotonated form in acetonitrile
Authors of publication	Tiwari, Karishma; Mishra, Monika; Singh, Vinod P.
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	52
Pages of publication	27556
a	19.299 Å
b	6.62 Å
c	14.534 Å
α	90°
β	102.77°
γ	90°
Cell volume	1810.93 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1691
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7216782.cif
180498	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216782.cif
118171	2014-06-26	cif/ Adding structures of 7216782 via cif-deposit CGI script.	7216782.cif