Crystallography Open Database

Information card for entry 2105163

Preview

Coordinates	2105163.cif
Original IUCr paper	HTML

Structure parameters

Formula	C15 H21 F2 N11 O4
Calculated formula	C15 H21 F2 N11 O4
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	11.2283 ± 0.0011 Å
b	15.1837 ± 0.0012 Å
c	18.829 ± 0.0017 Å
α	71.262 ± 0.007°
β	87.187 ± 0.008°
γ	88.46 ± 0.007°
Cell volume	3036.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1385
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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.	2105163.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	2105163.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105163.cif
65855	2012-09-06	cif/ Adding structures of 2105156, 2105157, 2105158, 2105159, 2105160, 2105161, 2105162, 2105163, 2105164, 2105165 via cif-deposit CGI script.	2105163.cif