Crystallography Open Database

Information card for entry 4089129

Preview

Coordinates	4089129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Cl N O W
Calculated formula	C22 H30 Cl N O W
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[W]162345(C[CH]1=[CH]6c1ccccc1)(CCCCl)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	14.988 ± 0.003 Å
b	15.104 ± 0.003 Å
c	18.11 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4099.7 ± 1.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0399
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	4089129.cif