Crystallography Open Database

Information card for entry 4075595

Preview

Coordinates	4075595.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 16
Formula	C22 H30 F N O2 W
Calculated formula	C22 H30 F N O2 W
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[W]12345(c2c(cccc2)F)(C(=[O]1)CC(C)(C)C)N=O)C)C)C)C
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	11.8892 ± 0.0015 Å
b	15.8619 ± 0.0018 Å
c	12.0429 ± 0.0014 Å
α	90°
β	108.061 ± 0.005°
γ	90°
Cell volume	2159.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0553
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
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.	4075595.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075595.cif
49337	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075595 via cif-deposit CGI script.	4075595.cif