Crystallography Open Database

Information card for entry 7062885

Preview

Coordinates	7062885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 N4 O3
Calculated formula	C7 H8 N4 O3
SMILES	O=C1NC(=O)C=C([O-])N1.[nH]1c[nH+]cc1
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	12.0971 ± 0.0003 Å
b	12.1081 ± 0.0003 Å
c	13.3996 ± 0.0003 Å
α	80.933 ± 0.001°
β	73.804 ± 0.001°
γ	60.9 ± 0.001°
Cell volume	1646.31 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0539
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
288849 (current)	2024-01-06	cif/ Updating files of 7062883, 7062884, 7062885 Original log message: Adding full bibliography for 7062883--7062885.cif.	7062885.cif
287682	2023-11-18	cif/ Adding structures of 7062883, 7062884, 7062885 via cif-deposit CGI script.	7062885.cif