Crystallography Open Database

Information card for entry 1546482

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Structure parameters

Formula	C66 H150 N8 S2 Si6 U2
Calculated formula	C66 H150 N8 S2 Si6 U2
SMILES	[U]1234([S]5[U]678([S]15)N([Si](C(C)C)(C(C)C)C(C)C)CC[N]8(CCN6[Si](C(C)C)(C(C)C)C(C)C)CCN7[Si](C(C)C)(C(C)C)C(C)C)N([Si](C(C)C)(C(C)C)C(C)C)CC[N]4(CCN3[Si](C(C)C)(C(C)C)C(C)C)CCN2[Si](C(C)C)(C(C)C)C(C)C
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	12.9125 ± 0.001 Å
b	22.4587 ± 0.0004 Å
c	23.3257 ± 0.0018 Å
α	90°
β	144.194 ± 0.017°
γ	90°
Cell volume	3957.5 ± 1.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0256
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	1546482.cif
198497	2017-07-06	cif/ Adding structures of 1546479, 1546480, 1546481, 1546482, 1546483 via cif-deposit CGI script.	1546482.cif