Crystallography Open Database

Information card for entry 1548030

Preview

Structure parameters

Formula	C84 H187 N8 Na O9 P Si6 Th2
Calculated formula	C84 H187 N8 Na O9 P Si6 Th2
SMILES	C(C)(C)[Si](C(C)C)(C(C)C)N1CC[N]23CCN([Si](C(C)C)(C(C)C)C(C)C)[Th]12(N([Si](C(C)C)(C(C)C)C(C)C)CC3)=[P]=[Th]123N(CC[N]3(CCN2[Si](C(C)C)(C(C)C)C(C)C)CCN1[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C.O(C)CCOC.[Na]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1
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	23.1479 ± 0.0007 Å
b	17.4133 ± 0.0005 Å
c	26.4947 ± 0.0009 Å
α	90°
β	103.615 ± 0.004°
γ	90°
Cell volume	10379.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
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.	1548030.cif
203155	2017-11-14	cif/ Adding structures of 1548030 via cif-deposit CGI script.	1548030.cif