Crystallography Open Database

Information card for entry 4120016

4120015 << 4120016 >> 4120017

Preview

Coordinates	4120016.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	?Ta2-complex
Chemical name	Ta2-complex
Formula	C38 H70 N8 Ta2
Calculated formula	C38 H70 N8 Ta2
SMILES	[N]1=[Ta]234567([c]8([c]4([c]5([c]6([c]78C)C)C)C)C)([N](C(C)C)=C(N2C(C)C)N(C)C)=[N]=[Ta]2=134567([c]1([c]4([c]5([c]6([c]71C)C)C)C)C)[N](=C(N2C(C)C)N(C)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	11.1501 ± 0.0007 Å
b	11.8403 ± 0.0008 Å
c	14.9152 ± 0.001 Å
α	90°
β	90.438 ± 0.001°
γ	90°
Cell volume	1969.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0158
Residual factor for significantly intense reflections	0.0148
Weighted residual factors for significantly intense reflections	0.0346
Weighted residual factors for all reflections included in the refinement	0.035
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.	4120016.cif
104895	2014-03-11	cif/ Adding structures of 4120016 via cif-deposit CGI script.	4120016.cif