Crystallography Open Database

Information card for entry 7110476

Preview

Coordinates	7110476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H33 Ta
Calculated formula	C20 H33 Ta
SMILES	[TaH3]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	The ansa-effect in permethyltantalocene chemistry: a [Me2Si] ansa bridge promotes olefin-insertion and reductive-elimination reactions for [Me2Si(C5Me4)2]Ta(η2-C2H4)H and [Me2Si(C5Me4)2]TaH3
Authors of publication	Shin, Jun Ho; Parkin, Gerard
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	10
Pages of publication	887
a	13.026 ± 0.0006 Å
b	19.219 ± 0.0009 Å
c	16.1034 ± 0.0007 Å
α	90°
β	110.517 ± 0.001°
γ	90°
Cell volume	3775.7 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	3
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	0.027
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
180218 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/04.	7110476.cif
95245	2014-01-28	cif/ Adding structures of 7110476, 7110477, 7110478 via cif-deposit CGI script.	7110476.cif