Crystallography Open Database

Information card for entry 1549409

Preview

Coordinates	1549409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Br2 F4 N4 S
Calculated formula	C20 H14 Br2 F4 N4 S
SMILES	Brc1ccc(Cn2nnc(c3ccccc3)c2S(F)(F)(F)(F)c2ncc(Br)cc2)cc1
Title of publication	An eccentric rod-like linear connection of two heterocycles: synthesis of pyridine <i>trans</i>-tetrafluoro-λ<sup>6</sup>-sulfanyl triazoles.
Authors of publication	Das, Prajwalita; Niina, Kiyoteru; Hiromura, Tomoya; Tokunaga, Etsuko; Saito, Norimichi; Shibata, Norio
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	22
Pages of publication	4931 - 4936
a	14.8145 ± 0.0002 Å
b	12.6491 ± 0.0002 Å
c	11.5796 ± 0.0002 Å
α	90°
β	106.709°
γ	90°
Cell volume	2078.28 ± 0.06 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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