Crystallography Open Database

Information card for entry 4076393

Preview

Coordinates	4076393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 F6 N3 O2 P W
Calculated formula	C14 H16 F6 N3 O2 P W
SMILES	[W]1234([cH]5[cH]4[cH]2[cH]1[cH]35)(C#[O])(=C1N(C)C=CN1C)(C#[O])[N]#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Facile Thermal W‒W Bond Homolysis in the N-Heterocyclic Carbene Containing Tungsten Dimer [CpW(CO)2(IMe)]2
Authors of publication	van der Eide, Edwin F.; Liu, Tianbiao; Camaioni, Donald M.; Walter, Eric D.; Bullock, R. Morris
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1775
a	10.5707 ± 0.0003 Å
b	12.0465 ± 0.0003 Å
c	14.5973 ± 0.0004 Å
α	90°
β	104.596 ± 0.001°
γ	90°
Cell volume	1798.83 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0156
Residual factor for significantly intense reflections	0.0146
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	0.698
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
178652 (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 4/07/63.	4076393.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076393.cif
51942	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076391, 4076392, 4076393, 4076394 via cif-deposit CGI script.	4076393.cif