Crystallography Open Database

Information card for entry 7059093

Preview

Coordinates	7059093.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,6-diiodo-9-selenabicyclo[3.3.1]nonane
Formula	C8 H12 I2 Se
Calculated formula	C8 H12 I2 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	13.3579 ± 0.0007 Å
b	10.2925 ± 0.0005 Å
c	7.8592 ± 0.0004 Å
α	90°
β	96.667 ± 0.001°
γ	90°
Cell volume	1073.22 ± 0.09 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0197
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0464
Weighted residual factors for all reflections included in the refinement	0.0469
Goodness-of-fit parameter for all reflections included in the refinement	1.0418
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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