Crystallography Open Database

Information card for entry 4086840

Preview

Coordinates	4086840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H27 N O W
Calculated formula	C16 H27 N O W
SMILES	[W]123456(N=O)([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)(C[CH]5=[C]6(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	8.8311 ± 0.0003 Å
b	13.243 ± 0.0004 Å
c	13.8378 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1618.33 ± 0.09 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.0505
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4086840.cif