Crystallography Open Database

Information card for entry 4504656

Preview

Coordinates	4504656.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-fluorocytosine Form I
Formula	C4 H4 F N3 O
Calculated formula	C4 H4 F N3 O
SMILES	Fc1c[nH]c(=O)nc1N
Title of publication	The Discovery of New Crystal Forms of 5-Fluorocytosine Consistent with the Results of Computational Crystal Structure Prediction
Authors of publication	Hulme, Ashley T.; Tocher, Derek A.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	2
Pages of publication	481 - 487
a	6.6387 ± 0.0004 Å
b	6.6387 ± 0.0004 Å
c	23.471 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1034.42 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
211129 (current)	2018-09-23	cif/4/ Updating bibliography in entries 4504654-4504660, 4511429. Marking entry 4511429 as a duplicate of entry 4504659.	4504656.cif
179581	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 4/50/46.	4504656.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504656.cif
47460	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504656 via cif-deposit CGI script.	4504656.cif