Crystallography Open Database

Information card for entry 4068134

Preview

Coordinates	4068134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 N O W
Calculated formula	C20 H27 N O W
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[WH]162345(C[CH]1=[C]6(C)c1ccccc1)N=O)C)C)C)C
Title of publication	Factors Influencing the Outcomes of Intermolecular C‒H Activations of Hydrocarbons Initiated by CpW(NO)(CH2CMe3)(η3-allyl) Complexes (Cp = η5-C5Me5(Cp*), η5-C5Me4H (Cp′))
Authors of publication	Baillie, Rhett A.; Tran, Tommy; Lalonde, Kathryn M.; Tsang, Jenkins Y. K.; Thibault, Michelle E.; Patrick, Brian O.; Legzdins, Peter
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	3
Pages of publication	1055
a	9.3285 ± 0.0006 Å
b	15.5488 ± 0.0009 Å
c	25.2601 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3663.9 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0415
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
178571 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/81.	4068134.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068134.cif
38090	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068132, 4068133, 4068134, 4068135, 4068136 via cif-deposit CGI script.	4068134.cif