Crystallography Open Database

Information card for entry 4508164

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Structure parameters

Common name	Maleate of 5-FC
Formula	C8 H8 F N3 O5
Calculated formula	C8 H8 F N3 O5
SMILES	Fc1c([nH]c(=O)[nH+]c1)N.O=C(O)/C=C\C(=O)[O-]
Title of publication	The Continuum in 5-Fluorocytosine. Toward Salt Formation
Authors of publication	da Silva, Cecília C. P.; de Oliveira, Rebeka; Tenorio, Juan C.; Honorato, Sara B.; Ayala, Alejandro P.; Ellena, Javier
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4315
a	9.345 ± 0.0005 Å
b	11.862 ± 0.0006 Å
c	18.954 ± 0.0008 Å
α	90°
β	113.573 ± 0.003°
γ	90°
Cell volume	1925.73 ± 0.17 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
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	0.1258
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4508164.cif
179617	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81.	4508164.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4508164.cif
88869	2013-10-09	cif/ Adding structures of 4508162, 4508163, 4508164 via cif-deposit CGI script.	4508164.cif