Crystallography Open Database

Information card for entry 4320884

4320883 << 4320884 >> 4320885

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Structure parameters

Formula	C22 H13 F6 N3 O S
Calculated formula	C22 H13 F6 N3 O S
SMILES	S1(=O)(=NC(=NC(=N1)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)c1ccccc1
Title of publication	Eight- and 16-Membered Cyanuric-Sulfanuric Ring Systems: C2N4S2→C2N3S Ring Contraction
Authors of publication	Tristram Chivers; Monica P. Gibson; Masood Parvez; Ignacio Vargas-Baca
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1697 - 1704
a	7.4667 ± 0.0008 Å
b	11.3406 ± 0.0012 Å
c	13.547 ± 0.0014 Å
α	108 ± 0.0019°
β	105.796 ± 0.002°
γ	94.3 ± 0.002°
Cell volume	1033.79 ± 0.19 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1006
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	0.917
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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