Crystallography Open Database

Information card for entry 4120017

4120016 << 4120017 >> 4120018

Preview

Coordinates	4120017.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ta-complex
Chemical name	Ta-complex, AK-747
Formula	C20 H36 F3 N4 O3 S Ta
Calculated formula	C20 H36 F3 N4 O3 S Ta
SMILES	[Ta]12345(=N)(OS(=O)(=O)C(F)(F)F)([N](=C(N1C(C)C)N(C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	N-N Bond Cleavage of Mid-Valent Ta(IV) Hydrazido and Hydrazidium Complexes Relevant to the Schrock Cycle for Dinitrogen Fixation
Authors of publication	Andrew J. Keane; Peter Y. Zavalij; Lawrence R. Sita
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9580 - 9583
a	9.9723 ± 0.0018 Å
b	22.562 ± 0.004 Å
c	11.833 ± 0.002 Å
α	90°
β	104.635 ± 0.003°
γ	90°
Cell volume	2576 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.027
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0399
Weighted residual factors for all reflections included in the refinement	0.0421
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178977 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00.	4120017.cif
104897	2014-03-11	cif/ Adding structures of 4120017 via cif-deposit CGI script.	4120017.cif