Crystallography Open Database

Information card for entry 2105171

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Coordinates	2105171.cif
Original IUCr paper	HTML

Structure parameters

Formula	C17 H31 N9 O4
Calculated formula	C17 H31 N9 O4
Title of publication	Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites
Authors of publication	Tutughamiarso, Maya; Egert, Ernst
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	444 - 452
a	6.9824 ± 0.0011 Å
b	9.1224 ± 0.0014 Å
c	17.651 ± 0.003 Å
α	88.329 ± 0.012°
β	89.875 ± 0.012°
γ	75.513 ± 0.012°
Cell volume	1088.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1191
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.2138
Weighted residual factors for all reflections included in the refinement	0.2335
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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