Crystallography Open Database

Information card for entry 7059096

Preview

Coordinates	7059096.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,6-diiodo-9-selenabicyclo[3.3.1]nonane diiodine ?
Formula	C8 H12 I4 Se
Calculated formula	C8 H12 I4 Se
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	7.7674 ± 0.0008 Å
b	10.2154 ± 0.001 Å
c	18.8296 ± 0.0019 Å
α	90°
β	101.236 ± 0.002°
γ	90°
Cell volume	1465.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
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	0.041
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0475
Weighted residual factors for all reflections included in the refinement	0.0512
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	7059096.cif