Crystallography Open Database

Information card for entry 4506846

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Structure parameters

Formula	C4 H5 N3 O5
Calculated formula	C4 H5 N3 O5
SMILES	O.C1=C(C(=O)NC(=O)N1)N(=O)=O
Title of publication	Polymorphism and Hydrated States in 5-Nitrouracil Crystallized from Aqueous Solution
Authors of publication	Okoth, Maurice O.; Vrcelj, Ranko M.; Pitak, Mateusz B.; Sheen, David B.; Sherwood, John N.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	10
Pages of publication	5002
a	5.0642 ± 0.0001 Å
b	21.9255 ± 0.0005 Å
c	6.1176 ± 0.0001 Å
α	90°
β	113.108 ± 0.001°
γ	90°
Cell volume	624.77 ± 0.02 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0441
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506846.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4506846.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506846.cif
71841	2013-01-21	cif/ Adding structures of 4506846 via cif-deposit CGI script.	4506846.cif