Crystallography Open Database

Information card for entry 4081737

Preview

Coordinates	4081737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 Cl4 N3 Ta
Calculated formula	C7 H12 Cl4 N3 Ta
SMILES	[Ta]1(Cl)(Cl)(Cl)(Cl)[N]2=C3N1CCCN3CCC2
Title of publication	High- and Mid-Valent Tantalum and Mono(peralkylcyclopentadienyl)tantalum Complexes of the Bicyclic Guanidinate Hexahydropyrimidopyrimidinate
Authors of publication	Mohammad, Adil; Olson, Justine R.; Rotsch, David A.; Bemowski, Ross D.; Swenson, Dale C.; Messerle, Louis
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6232
a	20.708 ± 0.003 Å
b	22.603 ± 0.003 Å
c	10.6647 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4991.8 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
178706 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081737.cif
91747	2013-12-13	cif/ Adding structures of 4081735, 4081736, 4081737, 4081738, 4081739 via cif-deposit CGI script.	4081737.cif