Crystallography Open Database

Information card for entry 4504660

Preview

Coordinates	4504660.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-fluorocytosine methanol solvate 2/1
Formula	C9 H12 F2 N6 O3
Calculated formula	C9 H12 F2 N6 O3
SMILES	Fc1c(nc(=O)[nH]c1)N.OC
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	8.4486 ± 0.0009 Å
b	9.2898 ± 0.001 Å
c	16.1042 ± 0.0018 Å
α	90°
β	97.371 ± 0.002°
γ	90°
Cell volume	1253.5 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	4504660.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.	4504660.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504660.cif
47464	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504660 via cif-deposit CGI script.	4504660.cif