Crystallography Open Database

Information card for entry 4068018

Preview

Coordinates	4068018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 Br2 Th
Calculated formula	C34 H58 Br2 Th
SMILES	[Th]12345678(Br)(Br)([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([cH]6[c]7([cH]81)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Synthesis, Structure, and Reactivity of a Thorium Metallocene Containing a 2,2′-Bipyridyl Ligand
Authors of publication	Ren, Wenshan; Zi, Guofu; Walter, Marc D.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	2
Pages of publication	672
a	10.6319 ± 0.0011 Å
b	20.767 ± 0.002 Å
c	32.426 ± 0.003 Å
α	90°
β	98.698 ± 0.001°
γ	90°
Cell volume	7077.1 ± 1.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
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	0.0472
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178506 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/80.	4068018.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068018.cif
38060	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068016, 4068017, 4068018, 4068019, 4068020, 4068021, 4068022 via cif-deposit CGI script.	4068018.cif