Crystallography Open Database

Information card for entry 4075593

Preview

Coordinates	4075593.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 2a
Formula	C21 H30 F N O W
Calculated formula	C21 H30 F0.982 N O W
SMILES	[W]1234(N=O)([c]5([c]1([c]2([c]4([c]35C)C)C)C)C)(CC(C)(C)C)c1c(F)cccc1
Title of publication	Ortho-Selective C−H Activation of Substituted Benzenes Effected by a Tungsten Alkylidene Complex without Substituent Coordination
Authors of publication	Tsang, Jenkins Y. K.; Buschhaus, Miriam S. A.; Legzdins, Peter; Patrick, Brian O.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	17
Pages of publication	4215
a	8.2185 ± 0.0009 Å
b	9.2843 ± 0.0009 Å
c	14.5576 ± 0.0015 Å
α	74.26 ± 0.004°
β	89.287 ± 0.004°
γ	77.311 ± 0.004°
Cell volume	1041.71 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0586
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
178644 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55.	4075593.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075593.cif
49335	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075593 via cif-deposit CGI script.	4075593.cif