Crystallography Open Database

Information card for entry 4504655

Preview

Coordinates	4504655.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-fluorocytosine monohydrate
Formula	C4 H6 F N3 O2
Calculated formula	C4 H6 F N3 O2
SMILES	Fc1c(nc(=O)[nH]c1)N.O
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	7.3871 ± 0.0006 Å
b	9.394 ± 0.0008 Å
c	17.5787 ± 0.0015 Å
α	90°
β	98.608 ± 0.002°
γ	90°
Cell volume	1206.12 ± 0.18 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	0.059
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	4504655.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4504655.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504655.cif
47459	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504655 via cif-deposit CGI script.	4504655.cif