Crystallography Open Database

Information card for entry 1563968

Preview

Coordinates	1563968.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tris(5-methyl-1,3,5-dithiazinan-2-yl)phosphine selenide
Formula	C12 H24 N3 P S6 Se
Calculated formula	C12 H24 N3 P S6 Se
SMILES	C1(P(C2SCN(CS2)C)(C2SCN(CS2)C)=[Se])SCN(CS1)C
Title of publication	Structural analysis of (5-methyl-[1,3,5]-dithiazinan-2-yl)phosphines and their oxides. N-Borane adducts as conformational probes
Authors of publication	Montes-Tolentino, Pedro; Rodríguez-López, Germán; Sánchez-Ruiz, Sonia A.; Villaseñor-Granados, Tayde Osvaldo; Flores-Parra, Angelina
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	482
Pages of publication	420 - 430
a	25.758 ± 0.002 Å
b	9.7476 ± 0.0007 Å
c	17.5384 ± 0.0013 Å
α	90°
β	100.46 ± 0.004°
γ	90°
Cell volume	4330.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1506
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
267282 (current)	2021-07-06	cif/ Adding structures of 1563964, 1563965, 1563966, 1563967, 1563968 via cif-deposit CGI script.	1563968.cif