Crystallography Open Database

Information card for entry 2242913

Preview

Coordinates	2242913.cif
Structure factors	2242913.hkl
Original IUCr paper	HTML

Structure parameters

Common name	1<i>H</i>-Pyridine-2-selenenyl dibromide
Chemical name	Dibromo(pyridin-1-ium-2-yl)selanide
Formula	C5 H5 Br2 N Se
Calculated formula	C5 H5 Br2 N Se
SMILES	Br[Se](Br)=c1[nH]cccc1
Title of publication	Bromination of bis(pyridin-2-yl) diselenide in methylene chloride: the reaction mechanism and crystal structures of 1<i>H</i>-pyridine-2-selenenyl dibromide and its cycloadduct with cyclopentene (3a<i>SR</i>,9a<i>RS</i>)-2,3,3a,9a-tetrahydro-1<i>H</i>-cyclopenta[4,5][1,3]selenazolo[3,2-<i>a</i>]pyridinium bromide
Authors of publication	Matsulevich, Zhanna V.; Lukiyanova, Julia M.; Naumov, Vladimir I.; Borisova, Galina N.; Osmanov, Vladimir K.; Borisov, Alexander V.; Grishina, Maria M.; Khrustalev, Victor N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	5
Pages of publication	675 - 679
a	8.0971 ± 0.0006 Å
b	12.6116 ± 0.001 Å
c	8.7325 ± 0.0007 Å
α	90°
β	114.975 ± 0.001°
γ	90°
Cell volume	808.36 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0433
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
214790 (current)	2019-04-26	cif/ hkl/ Adding structures of 2242913, 2242914 via cif-deposit CGI script.	2242913.cif 2242913.hkl