Crystallography Open Database

Information card for entry 1563967

Preview

Coordinates	1563967.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(5-methyl-1,3,5-dithiazinan-2-yl)(phenyl)phosphine selenide
Formula	C14 H21 N2 P S4 Se
Calculated formula	C14 H21 N2 P S4 Se
SMILES	C1(P(C2SCN(CS2)C)(c2ccccc2)=[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	9.0886 ± 0.0004 Å
b	9.7044 ± 0.0005 Å
c	22.1986 ± 0.0012 Å
α	90°
β	99.401 ± 0.003°
γ	90°
Cell volume	1931.61 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1324
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1891
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	1563967.cif