Crystallography Open Database

Information card for entry 4068135

Preview

Coordinates	4068135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.5 H35 N O W
Calculated formula	C27.5 H35 N O W
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	9.3219 ± 0.0009 Å
b	22.502 ± 0.003 Å
c	22.943 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4812.6 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0818
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4068135.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068135.cif
38090	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068132, 4068133, 4068134, 4068135, 4068136 via cif-deposit CGI script.	4068135.cif