Crystallography Open Database

Information card for entry 1548095

Preview

Coordinates	1548095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H99 K N5 O6 Si3 U
Calculated formula	C53 H99 K N5 O6 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[K]12345[O]6CC[O]1CC[O]2c1ccccc1[O]3CC[O]4CC[O]5c1ccccc61
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	11.83314 ± 0.0001 Å
b	22.09845 ± 0.00018 Å
c	22.8903 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	5985.68 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.016
Residual factor for significantly intense reflections	0.0158
Weighted residual factors for significantly intense reflections	0.0373
Weighted residual factors for all reflections included in the refinement	0.0374
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203279 (current)	2017-11-17	cif/ Adding structures of 1548095 via cif-deposit CGI script.	1548095.cif