Crystallography Open Database

Information card for entry 7247053

Preview

Coordinates	7247053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N4 O4
Calculated formula	C4 H6 N4 O4
SMILES	O=C1NC(=O)C(=O)N1.O=C(N)N
Title of publication	Polymorphism in parabanic acid-urea cocrystals governed by supramolecular synthons: a comparative analysis
Authors of publication	Gaur, Ruchi
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	33
Pages of publication	4680 - 4689
a	14.6222 ± 0.0016 Å
b	5.5787 ± 0.0006 Å
c	14.6298 ± 0.0016 Å
α	90°
β	144.34 ± 0.01°
γ	90°
Cell volume	695.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0336
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
286110 (current)	2023-09-05	cif/ Updating files of 7247053, 7247054 Original log message: Adding full bibliography for 7247053--7247054.cif.	7247053.cif
285254	2023-07-18	cif/ Adding structures of 7247053, 7247054 via cif-deposit CGI script.	7247053.cif