Crystallography Open Database

Information card for entry 7058827

Preview

Coordinates	7058827.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2FCPA, Fluorocytosine, 5-FC, 5-Fluorocytosine
Chemical name	5-Fluorocytosine 5-Fluorocytosinium Picrate
Formula	C14 H11 F2 N9 O9
Calculated formula	C14 H11 F2 N9 O9
Title of publication	Supramolecular synthesis and characterization of crystalline solids obtained from the reaction of 5-fluorocytosine with nitro compounds
Authors of publication	Souza, Matheus S.; Diniz, Luan F.; Alvarez, Natalia; da Silva, Cecília C. P.; Ellena, Javier
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	40
Pages of publication	15924
a	8.438 ± 0.0002 Å
b	10.627 ± 0.0003 Å
c	11.21 ± 0.0003 Å
α	76.372 ± 0.001°
β	87.981 ± 0.002°
γ	73.18 ± 0.002°
Cell volume	934.53 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	0.894
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
224869 (current)	2019-11-08	cif/ Updating files of 7058827, 7058828 Original log message: Adding full bibliography for 7058827--7058828.cif.	7058827.cif
218287	2019-09-14	cif/ Adding structures of 7058827, 7058828 via cif-deposit CGI script.	7058827.cif