Crystallography Open Database

Information card for entry 7229204

Preview

Coordinates	7229204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Br6 N2 Te
Calculated formula	C12 H16 Br6 N2 Te
SMILES	c1[nH+]ccc(c1)C.Br[Te](Br)(Br)(Br)([Br-])[Br-].c1cc(cc[nH+]1)C
Title of publication	One-dimensional polymeric polybromotellurates (IV): structural and theoretical insights into halogen···halogen contacts
Authors of publication	Usoltsev, Andrey N.; Adonin, Sergey A.; Novikov, Alexander S.; Samsonenko, Denis G.; Sokolov, Maksim Nailyevich; Fedin, Vladimir P.
Journal of publication	CrystEngComm
Year of publication	2017
a	8.5539 ± 0.0004 Å
b	16.2583 ± 0.0008 Å
c	7.3347 ± 0.0003 Å
α	90°
β	93.656 ± 0.004°
γ	90°
Cell volume	1017.97 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0344
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201010 (current)	2017-09-19	cif/ Adding structures of 7229200, 7229201, 7229202, 7229203, 7229204 via cif-deposit CGI script.	7229204.cif