Crystallography Open Database

Information card for entry 1546480

Preview

Structure parameters

Formula	C74 H166 N8 O2 S Si6 U2
Calculated formula	C74 H166 N8 O2 S Si6 U2
SMILES	[U]123(S[U]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]2(CCN3[Si](C(C)C)(C(C)C)C(C)C)CCN1[Si](C(C)C)(C(C)C)C(C)C.O1CCCC1.O1CCCC1
Title of publication	Assessing Crystal Field and Magnetic Interactions in Diuranium-μ-Chalcogenide Triamidoamine Complexes With UIV-E-UIV Cores (E = S, Se, Te): Implications for Determining the Presence or Absence of Actinide-Actinide Magnetic Exchange
Authors of publication	Gardner, Benedict; King, David M.; Tuna, Floriana; Wooles, Ashley; Chilton, Nicholas F.; Liddle, Stephen
Journal of publication	Chem. Sci.
Year of publication	2017
a	29.155 ± 0.006 Å
b	13.416 ± 0.003 Å
c	22.949 ± 0.005 Å
α	90°
β	105.344 ± 0.004°
γ	90°
Cell volume	8656 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	1546480.cif
198497	2017-07-06	cif/ Adding structures of 1546479, 1546480, 1546481, 1546482, 1546483 via cif-deposit CGI script.	1546480.cif