Crystallography Open Database

Information card for entry 2201664

2201663 << 2201664 >> 2201665

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Structure parameters

Common name	5-trifluoromethyl-uracil
Formula	C5 H3 F3 N2 O2
Calculated formula	C5 H3 F3 N2 O2
SMILES	C(C1=CNC(=O)NC1=O)(F)(F)F
Title of publication	5-(Trifluoromethyl)uracil
Authors of publication	Twamley, Brendan; Gupta, O.D.; Shreeve, Jean'ne M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2002
Journal volume	58
Journal issue	9
Pages of publication	o1040 - o1042
a	25.5695 ± 0.0017 Å
b	25.5695 ± 0.0017 Å
c	5.1934 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	2940.5 ± 0.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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