Crystallography Open Database

Information card for entry 2242881

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Structure parameters

Chemical name	4-Nitro-2-(trifluoromethyl)benzoic acid
Formula	C8 H4 F3 N O4
Calculated formula	C8 H4 F3 N O4
SMILES	FC(F)(F)c1c(ccc(N(=O)=O)c1)C(=O)O
Title of publication	Crystallographic and spectroscopic characterization of 4-nitro-2-(trifluoromethyl)benzoic acid and 4-nitro-3-(trifluoromethyl)benzoic acid
Authors of publication	Diehl III, George L.; Je, Lisa; Tanski, Joseph M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	4
Pages of publication	524 - 528
a	12.1612 ± 0.0017 Å
b	14.847 ± 0.002 Å
c	9.8265 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1774.2 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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