Crystallography Open Database

Information card for entry 4504657

Preview

Coordinates	4504657.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-fluorocytosine monohydrate II
Formula	C4 H6 F N3 O2
Calculated formula	C4 H6 F N3 O2
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	4.1026 ± 0.0005 Å
b	8.2731 ± 0.001 Å
c	9.9191 ± 0.0012 Å
α	110.036 ± 0.002°
β	100.46 ± 0.002°
γ	96.71 ± 0.002°
Cell volume	305.14 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0389
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4504657.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4504657.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504657.cif
47461	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504657 via cif-deposit CGI script.	4504657.cif