Crystallography Open Database

Information card for entry 7708229

Preview

Coordinates	7708229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 N2 O2 Se2
Calculated formula	C26 H20 N2 O2 Se2
SMILES	[Se]([Se]c1c(/N=C/c2c(O)cccc2)cccc1)c1ccccc1/N=C/c1ccccc1O
Title of publication	Janus-Faced Oxidant and Antioxidant Profiles of Organo Diselenides
Authors of publication	Upadhyay, Aditya; Jha, Raushan Kumar; BATABYAL, MONOJIT; Dutta, Tanoy; Koner, Apurba Lal; Kumar, Sangit
Journal of publication	Dalton Transactions
Year of publication	2021
a	12.5499 ± 0.0008 Å
b	12.6715 ± 0.0007 Å
c	16.6217 ± 0.0011 Å
α	68.735 ± 0.002°
β	68.016 ± 0.002°
γ	89.905 ± 0.002°
Cell volume	2256.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1097
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7708229.cif
269037	2021-09-08	cif/ Adding structures of 7708227, 7708228, 7708229, 7708230, 7708231, 7708232 via cif-deposit CGI script.	7708229.cif