Crystallography Open Database

Information card for entry 7245653

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Coordinates	7245653.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-carboxypyridinium hydrogen squarate
Chemical name	picolinium hydrogen squarate
Formula	C10 H7 N O6
Calculated formula	C10 H7 N O6
SMILES	[O-]C(=O)c1[nH+]cccc1.OC1=C(O)C(=O)C1=O
Title of publication	Synthesis and structural characteristic of pyridine carboxylic acids adducts with squaric acid
Authors of publication	Gołdyn, Mateusz; Skowronek, Julia; Komasa, Anna; Bartoszak-Adamska, Elżbieta; Lewandowska, Aneta; Dega-Szafran, Zofia; Cofta, Grzegorz
Journal of publication	CrystEngComm
Year of publication	2022
a	11.2508 ± 0.0009 Å
b	16.8024 ± 0.0009 Å
c	11.2451 ± 0.0009 Å
α	90°
β	115.211 ± 0.01°
γ	90°
Cell volume	1923.3 ± 0.3 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
278532 (current)	2022-10-12	cif/ Adding structures of 7245651, 7245652, 7245653 via cif-deposit CGI script.	7245653.cif