Crystallography Open Database

Information card for entry 4511829

Preview

Coordinates	4511829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 F2 N5 O3
Calculated formula	C8 H7 F2 N5 O3
SMILES	Fc1c(N)nc(=O)[nH]c1.FC1C(=O)NC(=O)NC=1
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	15.0176 ± 0.0003 Å
b	3.5604 ± 0.0001 Å
c	27.3113 ± 0.0004 Å
α	90°
β	138.282 ± 0.001°
γ	90°
Cell volume	971.78 ± 0.04 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	0.0359
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4511829.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.	4511829.cif
122368	2014-08-22	cif/ Adding structures of 4511824, 4511825, 4511826, 4511827, 4511828, 4511829 via cif-deposit CGI script.	4511829.cif