Crystallography Open Database

Information card for entry 7057592

Preview

Coordinates	7057592.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-Fluorocytosine; 5-Flucytosine; 5-FC; 5FC-PABA
Chemical name	5-Fluorocytosine p-aminobenzoic acid cocrystal
Formula	C11 H11 F N4 O3
Calculated formula	C11 H11 F N4 O3
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	4.8695 ± 0.0003 Å
b	24.4911 ± 0.0016 Å
c	9.8792 ± 0.0006 Å
α	90°
β	97.567 ± 0.006°
γ	90°
Cell volume	1167.93 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0674
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7057592.cif
209286	2018-07-27	cif/ Adding structures of 7057591, 7057592, 7057593 via cif-deposit CGI script.	7057592.cif