Crystallography Open Database

Information card for entry 4106631

Preview

Coordinates	4106631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H68 O2 Th
Calculated formula	C47 H68 O2 Th
SMILES	[c]12([cH]3[c]([cH]4[c]51C(C)(C)C)(C(C)(C)C)[Th]167892345([c]2([cH]7[c]8([c]9([cH]12)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC(O6)(c1ccccc1)c1ccccc1)C(C)(C)C
Title of publication	Thorium Oxo and Sulfido Metallocenes: Synthesis, Structure, Reactivity, and Computational Studies
Authors of publication	Wenshan Ren; Guofu Zi; De-Cai Fang; Marc D. Walter
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13183 - 13196
a	17.0548 ± 0.0014 Å
b	17.0548 ± 0.0014 Å
c	12.2849 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	3094.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
178812 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106631.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106631.cif
53433	2012-04-19	cif/ Adding structures of 4106631 via cif-deposit CGI script.	4106631.cif