Crystallography Open Database

Information card for entry 7229201

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Coordinates	7229201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Br8 N2 Te
Calculated formula	C12 H16 Br8 N2 Te
SMILES	c1[n+](C)cccc1.Br[Te](Br)(Br)(Br)([Br-])[Br-].BrBr.c1cccc[n+]1C
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	9.46401 ± 0.00016 Å
b	9.46401 ± 0.00016 Å
c	25.7682 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2307.99 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0337
Weighted residual factors for all reflections included in the refinement	0.0346
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	7229201.cif