Crystallography Open Database

Information card for entry 4075591

Preview

Coordinates	4075591.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 7
Formula	C27 H45 N O W
Calculated formula	C27 H45 N O W
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[W]1672345([CH](C(C)(C)C)=[C]1(CC)C6(CC)C(=C7CC)CC)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	10.792 ± 0.001 Å
b	16.44 ± 0.001 Å
c	14.468 ± 0.001 Å
α	90°
β	91.629 ± 0.003°
γ	90°
Cell volume	2565.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0369
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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.	4075591.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075591.cif
49333	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075591 via cif-deposit CGI script.	4075591.cif