Crystallography Open Database

Information card for entry 4086164

Preview

Coordinates	4086164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13.01 H20.02 Cl N O W
Calculated formula	C13.012 H20.02 Cl1.004 N1.004 O1.004 W
Title of publication	Thermal Chemistry of Cp*W(NO)(H)(η3-allyl) Complexes
Authors of publication	Baillie, Rhett A.; Wakeham, Russell J.; Lefèvre, Guillaume P.; Béthegnies, Aurélien; Patrick, Brian O.; Legzdins, Peter; Rosenfeld, Devon C.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3428
a	9.5405 ± 0.0003 Å
b	10.905 ± 0.0003 Å
c	13.2198 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1375.38 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.0415
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
152774 (current)	2015-08-05	cif/ Adding structures of 4086161, 4086162, 4086163, 4086164 via cif-deposit CGI script.	4086164.cif