Crystallography Open Database

Information card for entry 1543283

Preview

Coordinates	1543283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H114 K N5 O9 S U
Calculated formula	C78 H114 K N5 O9 S U
SMILES	[U]1234(=S)Oc5c(C[N]63CC[N]4(CCN(CC6)Cc3c(O2)c(cc(c3)C)C23CC4CC(CC(C2)C4)C3)Cc2c(O1)c(cc(c2)C)C12CC3CC(CC(C1)C3)C2)cc(cc5C12CC3CC(CC(C1)C3)C2)C.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9
Title of publication	Uranium(iv) terminal hydrosulfido and sulfido complexes: insights into the nature of the uranium‒sulfur bond
Authors of publication	Rosenzweig, Michael W.; Scheurer, Andreas; Lamsfus, Carlos A.; Heinemann, Frank W.; Maron, Laurent; Andrez, Julie; Mazzanti, Marinella; Meyer, Karsten
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	5857
a	14.9009 ± 0.0019 Å
b	14.9009 ± 0.0019 Å
c	19.249 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3701.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
186330 (current)	2016-09-10	cif/ Updating files of 1543281, 1543282, 1543283 Original log message: Adding full bibliography for 1543281--1543283.cif.	1543283.cif
182866	2016-05-11	cif/ Adding structures of 1543281, 1543282, 1543283 via cif-deposit CGI script.	1543283.cif