Crystallography Open Database

Information card for entry 4511827

Preview

Coordinates	4511827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 F N3 O6
Calculated formula	C8 H10 F N3 O6
SMILES	c1(=O)[nH]cc(c(n1)N)F.C(=O)(C(CC(=O)O)O)O
Title of publication	Controlled Synthesis of New 5-Fluorocytosine Cocrystals Based on the pKaRule
Authors of publication	da Silva, Cecília C. P.; Pepino, Rebeka de O.; de Melo, Cristiane C.; Tenorio, Juan C.; Ellena, Javier
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4383
a	20.898 ± 0.0004 Å
b	14.859 ± 0.0009 Å
c	7.244 ± 0.0011 Å
α	90°
β	107.178 ± 0.003°
γ	90°
Cell volume	2149.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.162
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.2266
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179665 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18.	4511827.cif
122856	2014-09-06	cif/ Updating files of 4511824, 4511825, 4511826, 4511827, 4511828, 4511829 Original log message: Adding full bibliography for 4511824--4511829.cif.	4511827.cif
122368	2014-08-22	cif/ Adding structures of 4511824, 4511825, 4511826, 4511827, 4511828, 4511829 via cif-deposit CGI script.	4511827.cif