Crystallography Open Database

Information card for entry 4110717

Preview

Coordinates	4110717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H87 N6 P2 Si6 Ta2
Calculated formula	C63 H87 N6 P2 Si6 Ta2
SMILES	C(CCC)[SiH2]N1[SiH](CCCC)N2[Ta]341N(c1ccccc1)[Si](C[P]4(c1c(cccc1)[Ta]142N(c2ccccc2)[Si](C[P]4(C[Si](C)(C)N1c1ccccc1)c1ccccc1)(C)C)C[Si](C)(C)N3c1ccccc1)(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	12.569 ± 0.001 Å
b	21.945 ± 0.002 Å
c	26.24 ± 0.002 Å
α	90°
β	100.075 ± 0.006°
γ	90°
Cell volume	7126.1 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0986
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	4110717.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110717.cif
59538	2012-06-12	cif/ Adding structures of 4110717 via cif-deposit CGI script.	4110717.cif