Crystallography Open Database

Information card for entry 7062883

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Coordinates	7062883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 N4 O3
Calculated formula	C7 H8 N4 O3
Title of publication	Salts of barbituric and 2-thiobarbituric acids with imidazole: polymorphism, supramolecular structure, thermal stability and water solubility
Authors of publication	Lakeev, Alexander P.; Sukhikh, Taisiya S.; Kurzina, Irina A.; Korotchenko, Natalia M.; Nikitin, Dmitriy S.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	47
Pages of publication	21790 - 21803
a	21.3255 ± 0.0017 Å
b	12.1156 ± 0.001 Å
c	14.6128 ± 0.0012 Å
α	90°
β	119.235 ± 0.003°
γ	90°
Cell volume	3294.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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