Crystallography Open Database

Information card for entry 4123069

Preview

Coordinates	4123069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H73 N S Th
Calculated formula	C55 H73 N S Th
SMILES	[c]12([c]3([cH]4[c]5([cH]1[Th]167892345([c]2([c]8([cH]7[c]6([cH]12)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=C(c1ccccc1)C(S9)=Nc1ccccc1)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	11.7337 ± 0.0006 Å
b	23.9476 ± 0.0012 Å
c	18.4523 ± 0.001 Å
α	90°
β	90.796 ± 0.001°
γ	90°
Cell volume	5184.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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.	4123069.cif
128306	2014-12-06	cif/ Adding structures of 4123066, 4123067, 4123068, 4123069, 4123070, 4123071, 4123072, 4123073 via cif-deposit CGI script.	4123069.cif