Crystallography Open Database

Information card for entry 1563966

Preview

Coordinates	1563966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N P S2 Se
Calculated formula	C16 H18 N P S2 Se
SMILES	[Se]=P(C1SCN(CS1)C)(c1ccccc1)c1ccccc1
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	15.455 ± 0.003 Å
b	10.312 ± 0.002 Å
c	11.323 ± 0.002 Å
α	90°
β	93.52 ± 0.03°
γ	90°
Cell volume	1801.2 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1563966.cif