Crystallography Open Database

Information card for entry 4337850

Preview

Coordinates	4337850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Cl6 N W
Calculated formula	C21 H22 Cl6 N W
SMILES	C(c1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1.Cl[W](Cl)(Cl)(Cl)(Cl)[Cl-]
Title of publication	Tribenzylamine C-H Activation and Intermolecular Hydrogen Transfer Promoted by WCl6.
Authors of publication	Bortoluzzi, Marco; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	7
Pages of publication	3832
a	14.7496 ± 0.0016 Å
b	15.1195 ± 0.0017 Å
c	10.858 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2421.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179481 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/78.	4337850.cif
109905	2014-04-17	cif/ Updating files of 4337849, 4337850 Original log message: Adding full bibliography for 4337849--4337850.cif.	4337850.cif
108450	2014-04-02	cif/ Adding structures of 4337850 via cif-deposit CGI script.	4337850.cif