Crystallography Open Database

Information card for entry 7101532

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Structure parameters

Formula	C14 H12 F3 N3 O2 S
Calculated formula	C14 H12 F3 N3 O2 S
SMILES	S=C(Nc1[nH+]cccc1)Nc1ccccc1.[O-]C(=O)C(F)(F)F
Title of publication	Pyridyl thioureas as switchable anion receptors
Authors of publication	Suad Rashdan; Mark E. Light; Jeremy D. Kilburn
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	44
a	5.2405 ± 0.0001 Å
b	16.2008 ± 0.0004 Å
c	17.6222 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1496.13 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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