Crystallography Open Database

Information card for entry 4031338

Preview

Coordinates	4031338.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2-6,-dimehyl-4-(2,4-dinitrostyryl)phenol
Formula	C16 H14 N2 O5
Calculated formula	C16 H14 N2 O5
SMILES	c1(c(cc(cc1)N(=O)=O)N(=O)=O)/C=C/c1cc(c(c(c1)C)O)C
Title of publication	Synthesis and Solvatochromism of Substituted 4-(Nitrostyryl)phenolate Dyes.
Authors of publication	Stock, Rafaela I.; Nandi, Leandro G.; Nicoleti, Celso R.; Schramm, Adriana D. S.; Meller, Sheila L.; Heying, Renata S.; Coimbra, Daniel F.; Andriani, Karla F.; Caramori, Giovanni F.; Bortoluzzi, Adailton J.; Machado, Vanderlei G.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	16
Pages of publication	7971 - 7983
a	6.9348 ± 0.0002 Å
b	7.8591 ± 0.0002 Å
c	15.3115 ± 0.0003 Å
α	81.896 ± 0.001°
β	77.827 ± 0.001°
γ	64.116 ± 0.001°
Cell volume	732.76 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1736
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
154697 (current)	2015-09-06	cif/ Updating files of 4031336, 4031337, 4031338 Original log message: Adding full bibliography for 4031336--4031338.cif.	4031338.cif
153305	2015-08-09	cif/ Adding structures of 4031338 via cif-deposit CGI script.	4031338.cif