Crystallography Open Database

Information card for entry 7708232

Preview

Coordinates	7708232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56 N2 O2 Se2
Calculated formula	C42 H56 N2 O2 Se2
SMILES	[Se]([Se]c1c(NCc2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)cccc1)c1c(NCc2cc(cc(c2O)C(C)(C)C)C(C)(C)C)cccc1
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	10.2947 ± 0.0003 Å
b	13.243 ± 0.0004 Å
c	16.0604 ± 0.0005 Å
α	71.613 ± 0.002°
β	89.239 ± 0.002°
γ	72.347 ± 0.002°
Cell volume	1971.7 ± 0.11 Å³
Cell temperature	293 ± 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	0.105
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
269037 (current)	2021-09-08	cif/ Adding structures of 7708227, 7708228, 7708229, 7708230, 7708231, 7708232 via cif-deposit CGI script.	7708232.cif