Crystallography Open Database

Information card for entry 4511429

Preview

Coordinates	4511429.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-fluorocytosine hemipentahydrate
Formula	C8 H18 F2 N6 O7
Calculated formula	C8 H18 F2 N6 O7
SMILES	Fc1c[nH]c(=O)nc1N.Fc1c[nH]c(=O)nc1N.O.O.O.O.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	12.2384 ± 0.0008 Å
b	9.4254 ± 0.0006 Å
c	13.8727 ± 0.0009 Å
α	90°
β	111.391 ± 0.001°
γ	90°
Cell volume	1490.01 ± 0.17 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	0.0462
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4504659
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.	4511429.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4511429.cif
118588	2014-06-30	cif/ Adding structures of 4511429 via cif-deposit CGI script.	4511429.cif