Crystallography Open Database

Information card for entry 7245651

Preview

Coordinates	7245651.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-carboxypyridinium hydrogen squarate hemihydrate
Chemical name	nicotinium hydrogen squarate hemihydrate
Formula	C10 H8 N O6.5
Calculated formula	C10 H8 N O6.5
SMILES	OC1=C([O-])C(=O)C1=O.OC(=O)c1ccc[nH+]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	9.7193 ± 0.0011 Å
b	9.8781 ± 0.0016 Å
c	11.6443 ± 0.0016 Å
α	68.313 ± 0.014°
β	78.335 ± 0.011°
γ	74.819 ± 0.012°
Cell volume	995.6 ± 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	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1098
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
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7245651.cif
278532	2022-10-12	cif/ Adding structures of 7245651, 7245652, 7245653 via cif-deposit CGI script.	7245651.cif