Crystallography Open Database

Information card for entry 4113576

Preview

Coordinates	4113576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H76 N6 P2 Si5 Ta2
Calculated formula	C52 H71 N6 P2 Si5 Ta2
SMILES	[Ta]1234([Ta]56([P](C[Si](N5c5ccccc5)(C)C)(C[Si](N6c5ccccc5)(C)C)c5ccccc5)N3N4[SiH2]CCCC)[P](c3ccccc3)(C[Si](N1c1ccccc1)(C)C)C[Si](N2c1ccccc1)(C)C
Title of publication	Hydrosilylation of a Dinuclear Tantalum Dinitrogen Complex: Cleavage of N2 and Functionalization of Both Nitrogen Atoms
Authors of publication	Michael D. Fryzuk; Bruce A. MacKay; Brian O. Patrick
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	3234 - 3235
a	27.6 ± 0.006 Å
b	17.262 ± 0.004 Å
c	14.701 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7004 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
178906 (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 4/11/35.	4113576.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113576.cif
66839	2012-09-14	cif/ Adding structures of 4113576 via cif-deposit CGI script.	4113576.cif