Crystallography Open Database

Information card for entry 4110718

Preview

Coordinates	4110718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H72 N6 O0 P2 Si5 Ta2
Calculated formula	C58 H67 N6 O P2 Si5 Ta2
SMILES	[Ta]1234([Ta]56([P](C[Si](C)(N6c6ccccc6)C)(C[Si](N5c5ccccc5)(C)C)c5ccccc5)[N]1=[N]4[SiH2]c1ccccc1)[P](C[Si](N3c1ccccc1)(C)C)(c1ccccc1)C[Si](N2c1ccccc1)(C)C.C1COCC1
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	14.825 ± 0.006 Å
b	29.26 ± 0.03 Å
c	15.831 ± 0.008 Å
α	90°
β	95.262 ± 0.013°
γ	90°
Cell volume	6838 ± 8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0865
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
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.	4110718.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4110718.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110718.cif
59539	2012-06-12	cif/ Adding structures of 4110718 via cif-deposit CGI script.	4110718.cif