Crystallography Open Database

Information card for entry 4328493

Preview

Coordinates	4328493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H135 N6 Na S3 U2
Calculated formula	C102 H135 N6 Na S3 U2
SMILES	[U]123([S]4([U]([S]1c1ccccc1)([S]2c1ccccc1)([N]([Na]4[N]3=C(c1c(cc(cc1C)C)C)C(C)(C)C)=C(c1c(cc(cc1C)C)C)C(C)(C)C)(N=C(c1c(cc(cc1C)C)C)C(C)(C)C)N=C(c1c(cc(cc1C)C)C)C(C)(C)C)c1ccccc1)(N=C(c1c(cc(cc1C)C)C)C(C)(C)C)N=C(c1c(cc(cc1C)C)C)C(C)(C)C
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	14.1784 ± 0.001 Å
b	15.5376 ± 0.001 Å
c	26.3282 ± 0.0018 Å
α	96.588 ± 0.001°
β	98.093 ± 0.001°
γ	114.213 ± 0.001°
Cell volume	5140.7 ± 0.6 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	0.0798
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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
179387 (current)	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.	4328493.cif
77471	2013-03-28	cif/ Adding structures of 4328493 via cif-deposit CGI script.	4328493.cif