Crystallography Open Database

Information card for entry 1548026

Preview

Coordinates	1548026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H111 B N4 O2 Si3 Th
Calculated formula	C67 H111 B N4 O2 Si3 Th
SMILES	[Th]1234([O](CC[O]1C)C)N([Si](C(C)C)(C(C)C)C(C)C)CC[N]4(CCN2[Si](C(C)C)(C(C)C)C(C)C)CCN3[Si](C(C)C)(C(C)C)C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1
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	14.3496 ± 0.0006 Å
b	17.9265 ± 0.0008 Å
c	26.5741 ± 0.0012 Å
α	89.696 ± 0.004°
β	88.052 ± 0.004°
γ	86.937 ± 0.004°
Cell volume	6822.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2352
Residual factor for significantly intense reflections	0.2147
Weighted residual factors for significantly intense reflections	0.488
Weighted residual factors for all reflections included in the refinement	0.498
Goodness-of-fit parameter for all reflections included in the refinement	1.248
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
203151 (current)	2017-11-14	cif/ Adding structures of 1548026 via cif-deposit CGI script.	1548026.cif