Crystallography Open Database

Information card for entry 1548028

Preview

Coordinates	1548028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H116 N4 Na O8 P Si3 Th
Calculated formula	C56 H116 N4 Na O8 P Si3 Th
SMILES	[Th]123(=P)N([Si](C(C)C)(C(C)C)C(C)C)CC[N]1(CCN2[Si](C(C)C)(C(C)C)C(C)C)CCN3[Si](C(C)C)(C(C)C)C(C)C.[Na]123456([O]7CC[O]5CC[O]4CC[O]2CC7)[O]2CC[O]6CC[O]1CC[O]3CC2.c1ccccc1C
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	13.5631 ± 0.0005 Å
b	21.2452 ± 0.0007 Å
c	23.4879 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6768.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
203153 (current)	2017-11-14	cif/ Adding structures of 1548028 via cif-deposit CGI script.	1548028.cif