Crystallography Open Database

Information card for entry 4110716

Preview

Coordinates	4110716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H80 N6 P2 Si5 Ta2
Calculated formula	C59 H80 N6 P2 Si5 Ta2
SMILES	C(CCC)[SiH2]N1[TaH]23(N=[Ta]451N(c1ccccc1)[Si](C[P]5(C[Si](C)(C)N4c1ccccc1)c1ccccc1)(C)C)N(c1ccccc1)[Si](C[P]3(C[Si](C)(C)N2c1ccccc1)c1ccccc1)(C)C.c1(ccccc1)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	11.769 ± 0.002 Å
b	13.674 ± 0.002 Å
c	22.111 ± 0.004 Å
α	95.92 ± 0.01°
β	103.3 ± 0.01°
γ	111.592 ± 0.009°
Cell volume	3149.8 ± 1 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	0.1174
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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.	4110716.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110716.cif
59537	2012-06-12	cif/ Adding structures of 4110716 via cif-deposit CGI script.	4110716.cif