Crystallography Open Database

Information card for entry 4064022

Preview

Coordinates	4064022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 N2 S Ta
Calculated formula	C22 H27 N2 S Ta
SMILES	[TaH2]123456([S](c7c(N1)cccc7)c1ccccc1N2)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
Title of publication	Tantalum Complexes Containing a Tridentate [NSN]-Type Ligand: Unusual Reactivity of a Dihydride Complex with an Isocyanide to Give an Azatantallaziridine Moiety
Authors of publication	Fandos, Rosa; Fernández-Gallardo, Jacob; Otero, Antonio; Rodríguez, Ana; Ruiz, María José
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	6
Pages of publication	1551
a	17.864 ± 0.002 Å
b	17.864 ± 0.002 Å
c	12.492 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	3452.4 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	0.879
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
178502 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40.	4064022.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064022.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064022.cif
32756	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064021, 4064022 via cif-deposit CGI script.	4064022.cif