Crystallography Open Database

Information card for entry 7032842

Preview

Coordinates	7032842.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex_4_oxalate
Chemical name	(mu-oxalato)bis{(eta-5-pentamethylcyclopentadienyl) (eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)}
Formula	C88 H142 O4 Si4 Th2
Calculated formula	C88 H142 O4 Si4 Th2
SMILES	[C]12(=[CH]3[Th]456789%10%11%12%132([CH](=[CH]4[CH]5=[CH]16)[C]%11(=[CH]3%10)[Si](C(C)C)(C(C)C)C(C)C)([O]=C1C(O%12)=[O][Th]23456%10%11%12%14%15%16([C]%17(=[CH]2[CH]3=[C]4([CH]5=[CH]6[CH]%10=[CH]%11%17)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C)(O1)[c]1([c]%14([c]%15([c]%12([c]%161C)C)C)C)C)[c]1([c]9([c]8([c]7([c]1%13C)C)C)C)C)[Si](C(C)C)(C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Mixed sandwich thorium complexes incorporating bis(tri-isopropylsilyl)cyclooctatetraenyl and pentamethylcyclopentadienyl ligands: synthesis, structure and reactivity.
Authors of publication	Button, Zoë E; Higgins, Jessica A.; Suvova, Markéta; Cloke, F Geoffrey N; Roe, S. Mark
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	6
Pages of publication	2588 - 2596
a	12.3722 ± 0.0005 Å
b	13.3983 ± 0.0004 Å
c	15.7276 ± 0.0007 Å
α	65.525 ± 0.002°
β	67.618 ± 0.002°
γ	72.722 ± 0.002°
Cell volume	2163.84 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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
180034 (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 7/03/28.	7032842.cif
133341	2015-03-06	cif/ Updating files of 7032839, 7032840, 7032841, 7032842, 7032843, 7032844 Original log message: Adding full bibliography for 7032839--7032844.cif.	7032842.cif
125574	2014-10-21	cif/ Adding structures of 7032839, 7032840, 7032841, 7032842, 7032843, 7032844 via cif-deposit CGI script.	7032842.cif