Crystallography Open Database

Information card for entry 4089130

Preview

Coordinates	4089130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N O2 W
Calculated formula	C22 H29 N O2 W
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[W]162345(C(=O)CC)(C[CH]1=[CH]6c1ccccc1)N=O)C)C)C)C
Title of publication	Selective Functionalization of a Variety of Hydrocarbon C(sp3)‒H Bonds Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCHPh)
Authors of publication	Wakeham, Russell J.; Baillie, Rhett A.; Patrick, Brian O.; Legzdins, Peter; Rosenfeld, Devon C.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	36
Journal issue	1
Pages of publication	39
a	7.5576 ± 0.0004 Å
b	16.6345 ± 0.0009 Å
c	32.2137 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4049.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.197
Diffraction radiation probe	x-ray
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
238001 (current)	2019-11-24	cif/ Adding structures of 4089125, 4089126, 4089127, 4089128, 4089129, 4089130 via cif-deposit CGI script.	4089130.cif