Crystallography Open Database

Information card for entry 4504654

Preview

Coordinates	4504654.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-fluorocytosine 2,2,2-trifluoroethanol
Formula	C6 H7 F4 N3 O2
Calculated formula	C6 H7 F4 N3 O2
SMILES	Fc1c(nc(=O)[nH]c1)N.FC(F)(F)CO
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	11.149 ± 0.0009 Å
b	9.5914 ± 0.0008 Å
c	8.5221 ± 0.0007 Å
α	90°
β	108.139 ± 0.001°
γ	90°
Cell volume	866.02 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0404
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	4504654.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4504654.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504654.cif
47458	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504654 via cif-deposit CGI script.	4504654.cif