Crystallography Open Database

Information card for entry 2021194

2021193 << 2021194 >> 2021195

Preview

Coordinates	2021194.cif
Structure factors	2021194.hkl
Original IUCr paper	HTML

Structure parameters

Common name	<i>N</i>-[Diethoxy(sulfanylidene)-λ^5^-phosphanyl]-2,4,6-trimethylaniline
Chemical name	<i>O</i>,<i>O</i>'-Diethyl <i>N</i>-(2,4,6-trimethylphenyl)thiophosphate
Formula	C13 H22 N O2 P S
Calculated formula	C13 H22 N O2 P S
SMILES	P(Nc1c(C)cc(C)cc1C)(OCC)(OCC)=S
Title of publication	Evaluation of N—H···S and N—H···π interactions in <i>O</i>,<i>O</i>'-diethyl <i>N</i>-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies
Authors of publication	Torabi Farkhani, Elham; Pourayoubi, Mehrdad; Izadyar, Mohammad; Andreev, Pavel V.; Shchegravina, Ekaterina S.
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	7
Pages of publication	847 - 855
a	8.4954 ± 0.0003 Å
b	8.679 ± 0.0003 Å
c	10.7105 ± 0.0004 Å
α	100.366 ± 0.003°
β	100.314 ± 0.003°
γ	90.093 ± 0.003°
Cell volume	763.79 ± 0.05 Å³
Cell temperature	100.2 ± 0.8 K
Ambient diffraction temperature	100.2 ± 0.8 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
209380 (current)	2018-08-03	cif/ hkl/ Adding structures of 2021194 via cif-deposit CGI script.	2021194.cif 2021194.hkl