Crystallography Open Database

Information card for entry 1516588

Preview

Coordinates	1516588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H73 N Si Th
Calculated formula	C47 H73 N Si Th
SMILES	[c]12([c]3([cH]4[c]5([cH]1[ThH]16782345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)N(c1ccc(cc1)C)[SiH2]c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Si‒H addition followed by C‒H bond activation induced by a terminal thorium imido metallocene: a combined experimental and computational study
Authors of publication	Ren, Wenshan; Zhou, Enwei; Fang, Bo; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	8
Pages of publication	3165
a	10.4251 ± 0.0006 Å
b	20.765 ± 0.0012 Å
c	44.289 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	9587.6 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516588.cif
119390	2014-07-07	cif/ Updating files of 1516588, 1516589, 1516590 Original log message: Adding full bibliography for 1516588--1516590.cif.	1516588.cif
116344	2014-06-10	cif/ Adding structures of 1516588, 1516589, 1516590 via cif-deposit CGI script.	1516588.cif