Crystallography Open Database

Information card for entry 4111382

Preview

Coordinates	4111382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H62 N6 P2 Si4 Ta2
Calculated formula	C48 H62 N6 P2 Si4 Ta2
SMILES	[Ta]1234([Ta]56([P](C[Si](C)(N6c6ccccc6)C)(C[Si](N5c5ccccc5)(C)C)c5ccccc5)(=N1)N=2)[P](C[Si](N4c1ccccc1)(C)C)(C[Si](N3c1ccccc1)(C)C)c1ccccc1
Title of publication	Cleavage of Hydrazine and 1,1-Dimethylhydrazine by Dinuclear Tantalum Hydrides: Formation of Imides, Nitrides, and N,N-Dimethylamine
Authors of publication	Michael P. Shaver; Michael D. Fryzuk
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	500 - 501
a	11.6976 ± 0.0011 Å
b	19.494 ± 0.0011 Å
c	23.2595 ± 0.0015 Å
α	90°
β	90.216 ± 0.004°
γ	90°
Cell volume	5303.9 ± 0.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.1872
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178884 (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 4/11/13.	4111382.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111382.cif
62981	2012-07-13	cif/ Adding structures of 4111382 via cif-deposit CGI script.	4111382.cif