Crystallography Open Database

Information card for entry 1548031

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Structure parameters

Formula	C75 H134 B N5 O3 Si3 Th
Calculated formula	C75 H134 B N5 O3 Si3 Th
SMILES	[Th]123(OCCCC[N+](CC)(CC)CC)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.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
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	18.4228 ± 0.0013 Å
b	21.7375 ± 0.0013 Å
c	20.5577 ± 0.0013 Å
α	90°
β	108.19 ± 0.007°
γ	90°
Cell volume	7821.2 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.146
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.1983
Weighted residual factors for all reflections included in the refinement	0.2472
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548031.cif
203156	2017-11-14	cif/ Adding structures of 1548031 via cif-deposit CGI script.	1548031.cif