Crystallography Open Database

Information card for entry 4508162

Preview

Coordinates	4508162.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fumarate monohydrate of 5-FC
Formula	C6 H8 F N3 O4
Calculated formula	C6 H8 F N3 O4
Title of publication	The Continuum in 5-Fluorocytosine. Toward Salt Formation
Authors of publication	da Silva, Cecília C. P.; de Oliveira, Rebeka; Tenorio, Juan C.; Honorato, Sara B.; Ayala, Alejandro P.; Ellena, Javier
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4315
a	3.55 ± 0.005 Å
b	9.093 ± 0.005 Å
c	24.527 ± 0.005 Å
α	90 ± 0.005°
β	91.737 ± 0.005°
γ	90 ± 0.005°
Cell volume	791.4 ± 1.2 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	0.0383
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
179617 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81.	4508162.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4508162.cif
88869	2013-10-09	cif/ Adding structures of 4508162, 4508163, 4508164 via cif-deposit CGI script.	4508162.cif