Crystallography Open Database

Information card for entry 4106638

Preview

Coordinates	4106638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C246 H384 S18 Th6
Calculated formula	C246 H384 S18 Th6
SMILES	[c]12(C(C)(C)C)[cH]3[c]([cH]4[c]51C(C)(C)C)(C(C)(C)C)[Th]16789%102345([cH]2[c]6([c]7([cH]8[c]12C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S%10)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]1[c]5([c]6([cH]7[c]81C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S%10)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]1[c]5([c]8([cH]%10[c]71C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S6)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]1[c]5([c]7([cH]%10[c]81C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S6)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]1[c]5([c]6([cH]7[c]81C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S%10)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)(SC(=[S]9)S5)[cH]1[c]6([c]7([cH]8[c]1%10C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
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	35.843 ± 0.002 Å
b	35.843 ± 0.002 Å
c	18.753 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	20865 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	0.765
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.	4106638.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106638.cif
53440	2012-04-19	cif/ Adding structures of 4106638 via cif-deposit CGI script.	4106638.cif