Crystallography Open Database

Information card for entry 1548089

Preview

Coordinates	1548089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H115 K N5 O10 Si3 U
Calculated formula	C53 H115 K N5 O10 Si3 U
SMILES	[U]123(N([Si](C(C)C)(C(C)C)C(C)C)CC[N]3(CCN2[Si](C(C)C)(C(C)C)C(C)C)CCN1[Si](C(C)C)(C(C)C)C(C)C)#N.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1
Title of publication	Molecular and electronic structure of terminal and alkali metal-capped uranium(V) nitride complexes
Authors of publication	David M. King; Peter A. Cleaves; Ashley J. Wooles; Benedict M. Gardner; Nicholas F. Chilton; Floriana Tuna; William Lewis; Eric J. L. McInnes; Stephen T. Liddle
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	13773
a	11.3428 ± 0.0003 Å
b	16.5053 ± 0.0005 Å
c	18.3155 ± 0.0005 Å
α	79.554 ± 0.003°
β	85.928 ± 0.002°
γ	81.641 ± 0.002°
Cell volume	3332.79 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203273 (current)	2017-11-17	cif/ Adding structures of 1548089 via cif-deposit CGI script.	1548089.cif