Crystallography Open Database

Information card for entry 4086163

Preview

Coordinates	4086163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H34 N2 O2 W
Calculated formula	C19 H34 N2 O2 W
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[W]12345(C[N]21CCOCC2)(CCCC)N=O)C)C)C)C
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	30.058 ± 0.003 Å
b	8.0516 ± 0.0009 Å
c	35.124 ± 0.003 Å
α	90°
β	113.452 ± 0.002°
γ	90°
Cell volume	7798.3 ± 1.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.218
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
152774 (current)	2015-08-05	cif/ Adding structures of 4086161, 4086162, 4086163, 4086164 via cif-deposit CGI script.	4086163.cif