Crystallography Open Database

Information card for entry 2012527

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Structure parameters

Chemical name	3-Trifluoromethyl-4-nitroaniline
Formula	C7 H5 F3 N2 O2
Calculated formula	C7 H5 F3 N2 O2
SMILES	Nc1cc(c(cc1)N(=O)=O)C(F)(F)F
Title of publication	Hydrogen bonding in C-substituted nitroanilines: molecular ladders in 2-trifluoromethyl-4-nitroaniline and sheets of <i>R</i>f̱{_4^4}(12) and <i>R</i>f̱{_4^4}(32) rings in 3-trifluoromethyl-4-nitroaniline
Authors of publication	Glidewell, Christopher; Low, John N.; McWilliam, Susan A.; Skakle, Janet M. S.; Wardell, James L.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	2
Pages of publication	o97 - o99
a	7.1048 ± 0.0002 Å
b	15.3832 ± 0.0005 Å
c	14.3091 ± 0.0006 Å
α	90°
β	91.9102 ± 0.0012°
γ	90°
Cell volume	1563.04 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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