Crystallography Open Database

Information card for entry 4328490

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Structure parameters

Formula	C100 H140 N6 Na2 O U2
Calculated formula	C100 H140 N6 Na2 O U2
SMILES	N(=C(c1c(cc(cc1C)C)C)C(C)(C)C)[U]12345(N=C(c6c(cc(cc6C)C)C)C(C)(C)C)(N=C(C(C)(C)C)c6c(C)cc(C)cc6C)[cH]67[cH]82[cH]23[cH]34[cH]45[c]16(c1ccccc1)[U]78234(N=C(C(C)(C)C)c1c(cc(C)cc1C)C)(N=C(C(C)(C)C)c1c(C)cc(C)cc1C)N=C(C(C)(C)C)c1c(C)cc(C)cc1C.[Na+].O(CC)CC.[Na+]
Title of publication	μ-η6,η6-Arene-Bridged Diuranium Hexakisketimide Complexes Isolable in Two States of Charge
Authors of publication	Paula L. Diaconescu; Christopher C. Cummins
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2902 - 2916
a	14.5096 ± 0.0012 Å
b	16.5305 ± 0.0014 Å
c	21.2217 ± 0.0018 Å
α	77.047 ± 0.001°
β	88.598 ± 0.002°
γ	82.438 ± 0.001°
Cell volume	4917.3 ± 0.7 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328490.cif
179387	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328490.cif
77468	2013-03-28	cif/ Adding structures of 4328490 via cif-deposit CGI script.	4328490.cif