Crystallography Open Database

Information card for entry 4516309

Preview

Coordinates	4516309.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-bis(4-pyridyl)ethene-2,4-dihydroxybenzoic acid complex
Formula	C19 H16 N2 O4
Calculated formula	C19 H16 N2 O4
SMILES	c1(c(cc(cc1)O)O)C(=O)O.c1cc(ccn1)/C=C/c1ccncc1
Title of publication	Positional Isomerism and Conformational Flexibility Directed Structural Variations in the Molecular Complexes of Dihydroxybenzoic Acids
Authors of publication	Varughese, Sunil; Hoser, Anna A.; Jarzembska, Katarzyna N.; Pedireddi, V. R.; Woźniak, Krzysztof
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	3832
a	3.811 ± 0.001 Å
b	10.342 ± 0.003 Å
c	10.844 ± 0.003 Å
α	65.84 ± 0.03°
β	85.83 ± 0.03°
γ	89.45 ± 0.03°
Cell volume	388.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
231237 (current)	2019-11-22	cif/ Adding structures of 4516309 via cif-deposit CGI script.	4516309.cif