Crystallography Open Database

Information card for entry 4110723

Preview

Coordinates	4110723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H74 N6 P2 Si5 Ta2
Calculated formula	C56 N6 P2 Si6 Ta2
SMILES	[Ta]123[P](C[Si](N3c3ccccc3)(C)C)(c3ccccc3[Ta]3(N2[SiH2]C(C)(C)C)N([Si](C)(C)CP(c2ccccc2)C[Si](N([SiH](N=3)C(C)(C)C)c2ccccc2)(C)C)c2ccccc2)C[Si](N1c1ccccc1)(C)C
Title of publication	Substituent Effects in the Hydrosilylation of Coordinated Dinitrogen in a Ditantalum Complex: Cleavage and Functionalization of N2
Authors of publication	Bruce A. MacKay; Rui F. Munha; Michael D. Fryzuk
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9472 - 9483
a	12.715 ± 0.005 Å
b	21.471 ± 0.012 Å
c	24.07 ± 0.016 Å
α	90°
β	104.354 ± 0.019°
γ	90°
Cell volume	6366 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178878 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/07.	4110723.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110723.cif
59545	2012-06-12	cif/ Adding structures of 4110723 via cif-deposit CGI script.	4110723.cif