Crystallography Open Database

Information card for entry 4075889

Preview

Coordinates	4075889.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{(1,3-Diethyl-4,5-dimethyl)imidazolylyliden}(dimethyphenylphosphine)- (1,1,3,3-tetramethyldisiloxane-1,3-diolato)nitridotechnetium(V)
Formula	C21 H39 N3 O3 P Si2 Tc
Calculated formula	C21 H39 N3 O3 P Si2 Tc
SMILES	[Tc]1(#N)([P](c2ccccc2)(C)C)(=C2N(C(=C(N2CC)C)C)CC)O[Si](O[Si](O1)(C)C)(C)C
Title of publication	Nitridotechnetium(V) Complexes with N-Heterocyclic Carbenes and Unexpected (OSiMe2OSiMe2O)2-Coligands
Authors of publication	Braband, Henrik; Abram, Ulrich
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	14
Pages of publication	3362
a	9.294 ± 0.002 Å
b	35.556 ± 0.007 Å
c	9.554 ± 0.001 Å
α	90°
β	115.4 ± 0.01°
γ	90°
Cell volume	2852 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1452
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1997
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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
178647 (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 4/07/58.	4075889.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075889.cif
50726	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075887, 4075888, 4075889 via cif-deposit CGI script.	4075889.cif