Crystallography Open Database

Information card for entry 4086844

Preview

Coordinates	4086844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 N O3 W
Calculated formula	C22 H35 N O3 W
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[W]12345(C#[O])([C](C)(C)=[CH]1CC(=O)CC(C)(C)C)N=O)C)C)C)C
Title of publication	Functionalization of Methane Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCMe2)
Authors of publication	Baillie, Rhett A.; Patrick, Brian O.; Legzdins, Peter; Rosenfeld, Devon C.
Journal of publication	Organometallics
Year of publication	2016
a	9.5711 ± 0.0004 Å
b	9.6143 ± 0.0004 Å
c	24.3692 ± 0.0009 Å
α	90°
β	96.504 ± 0.001°
γ	90°
Cell volume	2228.01 ± 0.16 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0422
Weighted residual factors for all reflections included in the refinement	0.0432
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
189670 (current)	2017-01-01	cif/ Adding structures of 4086840, 4086841, 4086842, 4086843, 4086844 via cif-deposit CGI script.	4086844.cif