Crystallography Open Database

Information card for entry 7034546

Preview

Coordinates	7034546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 Th
Calculated formula	C48 H50 Th
SMILES	[c]12([c]3([c]4([c]([c]51C)(C)[Th]167892345(C(=C(c2ccccc2)C(=C6c2ccccc2)c2ccccc2)c2ccccc2)[c]2([c]8([c]9([c]7([c]12C)C)C)C)C)C)C)C
Title of publication	A thorium metallacyclopentadiene complex: a combined experimental and computational study.
Authors of publication	Fang, Bo; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	17
Pages of publication	7927 - 7934
a	13.662 ± 0.0009 Å
b	16.9318 ± 0.0012 Å
c	17.2449 ± 0.0012 Å
α	90°
β	103.456 ± 0.001°
γ	90°
Cell volume	3879.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0199
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0414
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
180051 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/45.	7034546.cif
138743	2015-06-07	cif/ Updating files of 7034546, 7034547, 7034548, 7034549 Original log message: Adding full bibliography for 7034546--7034549.cif.	7034546.cif
134311	2015-03-24	cif/ Adding structures of 7034546, 7034547, 7034548, 7034549 via cif-deposit CGI script.	7034546.cif