Crystallography Open Database

Information card for entry 4516308

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Structure parameters

Chemical name	1,2-Bis(4-pyridyl)ethene - 2,3-dihydroxybenzoic acid complex
Formula	C26 H22 N2 O8
Calculated formula	C26 H22 N2 O8
SMILES	c1cc(cc[nH+]1)/C=C/c1cc[nH+]cc1.c1(c(O)c(ccc1)O)C(=O)[O-].c1(c(c(ccc1)O)O)C(=O)[O-]
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	9.588 ± 0.001 Å
b	10.431 ± 0.001 Å
c	13.187 ± 0.001 Å
α	90°
β	123.94 ± 0.05°
γ	90°
Cell volume	1094.2 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0631
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516308.cif
231236	2019-11-22	cif/ Adding structures of 4516308 via cif-deposit CGI script.	4516308.cif