Crystallography Open Database

Information card for entry 7059092

Preview

Coordinates	7059092.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2,6-Dibromo-9-selenabicyclo[3.3.1]nonan-9-yl)-dibromo-selenium
Formula	C16 H24 Br6 Se3
Calculated formula	C16 H24 Br6 Se3
Title of publication	First structural evidence of a Se‒Br‒Br halogen-bonded molecular complex
Authors of publication	Torubaev, Yury V.; Skabitskiy, Ivan V.; Pavlova, Alina V.; Pasynskii, Alexander A.
Journal of publication	New Journal of Chemistry
Year of publication	2017
Journal volume	41
Journal issue	9
Pages of publication	3606
a	7.66 ± 0.003 Å
b	11.291 ± 0.004 Å
c	13.427 ± 0.005 Å
α	90°
β	91.695 ± 0.007°
γ	90°
Cell volume	1160.8 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	0.9052
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
234775 (current)	2019-11-23	cif/ Adding structures of 7059091, 7059092, 7059093, 7059094, 7059095, 7059096 via cif-deposit CGI script.	7059092.cif