Crystallography Open Database

Information card for entry 2312683

Preview

Coordinates	2312683.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-Methyl-3-(3-oxo-2,3-dihydro-1,2-benzoselenazol-2-yl)pyridin-1-ium iodide
Formula	C13 H11 I N2 O Se
Calculated formula	C13 H11 I N2 O Se
SMILES	c12c(cccc1)C(=O)N(c1c[n+](ccc1)C)[Se]2.[I-]
Title of publication	High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives.
Authors of publication	Xu, Ruyi; Fellowes, Thomas; White, Jonathan M.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	Pt 2
Pages of publication	43 - 51
a	7.0926 ± 0.0001 Å
b	8.1329 ± 0.0001 Å
c	11.8376 ± 0.0001 Å
α	84.618 ± 0.001°
β	82.243 ± 0.001°
γ	77.756 ± 0.001°
Cell volume	659.695 ± 0.014 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
295690 (current)	2024-10-31	cif/ Adding structures of 2312682, 2312683, 2312684, 2312685 via cif-deposit CGI script.	2312683.cif