Crystallography Open Database

Information card for entry 7057591

Preview

Coordinates	7057591.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-Fluorocytosine; 5-Flucytosine; 5-FC; 5FC-CAF
Chemical name	5-Fluorocytosine caffeine cocrystal
Formula	C24 H28 F2 N14 O6
Calculated formula	C24 H28 F2 N14 O6
Title of publication	Avoiding irreversible 5-fluorocytosine hydration via supramolecular synthesis of pharmaceutical cocrystals
Authors of publication	Souza, Matheus S.; Diniz, Luan F.; Vogt, Lautaro; Carvalho, Paulo S.; D’vries, Richard F.; Ellena, Javier
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	18
Pages of publication	14994
a	9.189 ± 0.0006 Å
b	22.4128 ± 0.0017 Å
c	13.3425 ± 0.0013 Å
α	90°
β	93.485 ± 0.008°
γ	90°
Cell volume	2742.8 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.1104
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1896
Weighted residual factors for all reflections included in the refinement	0.2286
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
230470 (current)	2019-11-17	cif/ Updating files of 7057591, 7057592, 7057593 Original log message: Adding full bibliography for 7057591--7057593.cif.	7057591.cif
209286	2018-07-27	cif/ Adding structures of 7057591, 7057592, 7057593 via cif-deposit CGI script.	7057591.cif