Crystallography Open Database

Information card for entry 7116189

Preview

Coordinates	7116189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H21 Cl6 N2 O W
Calculated formula	C9 H21 Cl6 N2 O W
SMILES	C(=O)(N(CC)CC)[NH+](CC)CC.Cl[W](Cl)(Cl)(Cl)(Cl)[Cl-]
Title of publication	A crystallographically characterized salt of self-generated N-protonated tetraethylurea.
Authors of publication	Bortoluzzi, Marco; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	51
Journal issue	7
Pages of publication	1323 - 1325
a	11.225 ± 0.002 Å
b	10.379 ± 0.002 Å
c	16.136 ± 0.003 Å
α	90°
β	90.59 ± 0.002°
γ	90°
Cell volume	1879.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0294
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116189.cif
129291	2015-01-01	cif/ Adding structures of 7116189 via cif-deposit CGI script.	7116189.cif