Crystallography Open Database

Information card for entry 2312685

Preview

Coordinates	2312685.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H8 N2 O Se
Calculated formula	C12 H8 N2 O Se
SMILES	[Se]1N(C(=O)c2c1cccc2)c1cnccc1
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	6.1074 ± 0.0001 Å
b	14.2227 ± 0.0003 Å
c	12.0621 ± 0.0002 Å
α	90°
β	103.588 ± 0.002°
γ	90°
Cell volume	1018.43 ± 0.03 Å³
Cell temperature	100.1 ± 0.2 K
Ambient diffraction temperature	100.15 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	0.0223
Residual factor for significantly intense reflections	0.0157
Weighted residual factors for significantly intense reflections	0.0226
Weighted residual factors for all reflections included in the refinement	0.0233
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	2312685.cif