Crystallography Open Database

Information card for entry 4123066

Preview

Coordinates	4123066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H68 Th
Calculated formula	C48 H68 Th
SMILES	[c]12([c]3([cH]4[c]5([cH]1[Th]167892345([c]2([cH]1[c]7([c]8([cH]92)C(C)(C)C)C(C)(C)C)C(C)(C)C)[C](#[C]6c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	An Actinide Metallacyclopropene Complex: Synthesis, Structure, Reactivity, and Computational Studies.
Authors of publication	Fang, Bo; Ren, Wenshan; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Maron, Laurent; Walter, Marc D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141202122629003
a	15.8091 ± 0.0011 Å
b	13.0726 ± 0.0009 Å
c	21.0353 ± 0.0015 Å
α	90°
β	105.228 ± 0.0011°
γ	90°
Cell volume	4194.6 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.022
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0428
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179032 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123066.cif
128306	2014-12-06	cif/ Adding structures of 4123066, 4123067, 4123068, 4123069, 4123070, 4123071, 4123072, 4123073 via cif-deposit CGI script.	4123066.cif