Crystallography Open Database

Information card for entry 7707653

Preview

Coordinates	7707653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 Cl N2 Se
Calculated formula	C7 H7 Cl N2 Se
SMILES	[se]1nc([n+]2c1cccc2)C.[Cl-]
Title of publication	Novel cationic 1,2,4-selenadiazoles: synthesis via addition of 2-pyridylselenyl halides to unactivated nitriles, structures and four-center SeN contacts.
Authors of publication	Khrustalev, Victor N.; Grishina, Maria M.; Matsulevich, Zhanna V.; Lukiyanova, Julia M.; Borisova, Galina N.; Osmanov, Vladimir K.; Novikov, Alexander S.; Kirichuk, Anatoly A.; Borisov, Alexander V.; Solari, Euro; Tskhovrebov, Alexander G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	31
Pages of publication	10689 - 10691
a	7.075 ± 0.0004 Å
b	9.3531 ± 0.0005 Å
c	12.5898 ± 0.0007 Å
α	90°
β	99.173 ± 0.001°
γ	90°
Cell volume	822.45 ± 0.08 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
268789 (current)	2021-09-06	cif/ Updating files of 7707653, 7707654, 7707655 Original log message: Adding full bibliography for 7707653--7707655.cif.	7707653.cif
266384	2021-06-11	cif/ Adding structures of 7707653, 7707654, 7707655 via cif-deposit CGI script.	7707653.cif