Crystallography Open Database

Information card for entry 1551593

Preview

Coordinates	1551593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Cl3 N3 O2.202 P
Calculated formula	C18 H21 Cl3 N3 O2.2025 P
Title of publication	Synthesis, Spectroscopic Study and Crystal Structure of a New Single-Enantiomer C(O)NHP(O)-based Phosphoric Triamide, CCl<sub>3</sub>C(O)NHP(O)[(R)-(+)-NHCH(CH<sub>3</sub>)(C<sub>6</sub>H<sub>5</sub>)]<sub>2</sub>·0.25H<sub>2</sub>O
Authors of publication	ARIANI, Maral; POURAYOUBI, Mehrdad; DUŠEK, Michal; VAHDANI ALVIRI, Banafsheh; EIGNER, Václav; DAMODARAN, Krishnan
Journal of publication	X-ray Structure Analysis Online
Year of publication	2017
Journal volume	33
Journal issue	0
Pages of publication	17
a	9.6898 ± 0.0002 Å
b	10.4576 ± 0.0003 Å
c	21.0199 ± 0.0003 Å
α	83.6336 ± 0.0017°
β	89.3963 ± 0.0015°
γ	73.819 ± 0.002°
Cell volume	2032.53 ± 0.08 Å³
Cell temperature	119.98 ± 0.1 K
Ambient diffraction temperature	119.98 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	0.0655
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for significantly intense reflections	2.02
Goodness-of-fit parameter for all reflections included in the refinement	1.9
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216203 (current)	2019-06-20	cif/ Adding structures of 1551593 via cif-deposit CGI script.	1551593.cif