Crystallography Open Database

Information card for entry 1548091

Preview

Coordinates	1548091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H115 Cs N5 O10 Si3 U
Calculated formula	C61 H115 Cs N5 O10 Si3 U
SMILES	[U]123(N([Si](C(C)C)(C(C)C)C(C)C)CC[N]3(CCN1[Si](C(C)C)(C(C)C)C(C)C)CCN2[Si](C(C)C)(C(C)C)C(C)C)#N.[Cs]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4c1ccccc19)[O]1CC[O]5CC[O]6CC[O]7CC[O]8c2ccccc12
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	16.09798 ± 0.00019 Å
b	18.4937 ± 0.0002 Å
c	24.5732 ± 0.0003 Å
α	90°
β	103.225 ± 0.0012°
γ	90°
Cell volume	7121.71 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
203275 (current)	2017-11-17	cif/ Adding structures of 1548091 via cif-deposit CGI script.	1548091.cif