Crystallography Open Database

Information card for entry 2105157

Preview

Coordinates	2105157.cif
Original IUCr paper	HTML

Structure parameters

Formula	C6 H9 N3 O2
Calculated formula	C6 H9 N3 O2
SMILES	O=C1NC(=N\C(=O)C)/N(C1)C
Title of publication	Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites
Authors of publication	Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	431 - 443
a	7.9835 ± 0.0014 Å
b	10.0664 ± 0.0012 Å
c	9.838 ± 0.0016 Å
α	90°
β	111.266 ± 0.013°
γ	90°
Cell volume	736.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0611
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105157.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	2105157.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105157.cif
65855	2012-09-06	cif/ Adding structures of 2105156, 2105157, 2105158, 2105159, 2105160, 2105161, 2105162, 2105163, 2105164, 2105165 via cif-deposit CGI script.	2105157.cif