Crystallography Open Database

Information card for entry 1546481

Preview

Structure parameters

Formula	C39 H93 N7 O P Si3 U
Calculated formula	C39 H93 N7 O P Si3 U
SMILES	[U]123([O]=P(N(C)C)(N(C)C)N(C)C)N([Si](C(C)C)(C(C)C)C(C)C)CC[N]1(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	13.4366 ± 0.0005 Å
b	14.7631 ± 0.0005 Å
c	25.3924 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5037 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0544
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
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.	1546481.cif
198497	2017-07-06	cif/ Adding structures of 1546479, 1546480, 1546481, 1546482, 1546483 via cif-deposit CGI script.	1546481.cif