Crystallography Open Database

Information card for entry 4110722

Preview

Coordinates	4110722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H72 N6 P2 Si5 Ta2
Calculated formula	C55 H72 N6 P2 Si5 Ta2
SMILES	c1(ccccc1)[SiH](C)N1[Ta]23(=N[TaH]451N(c1ccccc1)[Si](C[P]5(c1ccccc1)C[Si](C)(C)N4c1ccccc1)(C)C)N(c1ccccc1)[Si](C)(C)C[P]3(c1ccccc1)C[Si](C)(C)N2c1ccccc1
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	12.0192 ± 0.0011 Å
b	12.6626 ± 0.001 Å
c	20.0047 ± 0.0015 Å
α	99.617 ± 0.003°
β	95.079 ± 0.004°
γ	99.602 ± 0.004°
Cell volume	2938.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	4110722.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110722.cif
59544	2012-06-12	cif/ Adding structures of 4110722 via cif-deposit CGI script.	4110722.cif