Crystallography Open Database

Information card for entry 1549410

Preview

Coordinates	1549410.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(S(F)(F)(F)(F)c2nnn(c2c2ccccc2)Cc2ccc(Br)cc2)nc1
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	12.592 ± 0.0011 Å
b	7.7321 ± 0.0007 Å
c	21.336 ± 0.003 Å
α	90°
β	96.291 ± 0.007°
γ	90°
Cell volume	2064.8 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228652 (current)	2019-11-17	cif/ Updating files of 1549409, 1549410 Original log message: Adding full bibliography for 1549409--1549410.cif.	1549410.cif
207761	2018-05-14	cif/ Adding structures of 1549409, 1549410 via cif-deposit CGI script.	1549410.cif