Crystallography Open Database

Information card for entry 1548029

Preview

Coordinates	1548029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H167 N8 P Si6 Th2
Calculated formula	C80 H167 N8 P Si6 Th2
SMILES	[Th]123(P[Th]456N([Si](C(C)C)(C(C)C)C(C)C)CC[N]6(CCN4[Si](C(C)C)(C(C)C)C(C)C)CCN5[Si](C(C)C)(C(C)C)C(C)C)N([Si](C(C)C)(C(C)C)C(C)C)CC[N]3(CCN1[Si](C(C)C)(C(C)C)C(C)C)CCN2[Si](C(C)C)(C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1
Title of publication	Thorium-phosphorus triamidoamine complexes containing Th-P single- and multiple-bond interactions
Authors of publication	Elizabeth P. Wildman; Gabor Balazs; Ashley J. Wooles; Manfred Scheer; Stephen T. Liddle
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	12884
a	13.8618 ± 0.0004 Å
b	15.2608 ± 0.0005 Å
c	22.2411 ± 0.0006 Å
α	96.043 ± 0.002°
β	91.075 ± 0.002°
γ	98.324 ± 0.002°
Cell volume	4626.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203154 (current)	2017-11-14	cif/ Adding structures of 1548029 via cif-deposit CGI script.	1548029.cif