Crystallography Open Database

Information card for entry 4106630

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Structure parameters

Formula	C82 H132 O2 Th2
Calculated formula	C82 H132 O2 Th2
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	16.8225 ± 0.0014 Å
b	18.5882 ± 0.0015 Å
c	24.389 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7626.4 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106630.cif
178812	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.	4106630.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106630.cif
53432	2012-04-19	cif/ Adding structures of 4106630 via cif-deposit CGI script.	4106630.cif