Crystallography Open Database

Information card for entry 1548087

Preview

Coordinates	1548087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H150 N10 Rb2 Si6 U2
Calculated formula	C66 H150 N10 Rb2 Si6 U2
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)N1[Rb]N([Rb]1)[U]123N([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
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	13.7527 ± 0.0003 Å
b	23.1023 ± 0.0005 Å
c	26.7606 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8502.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
203271 (current)	2017-11-17	cif/ Adding structures of 1548087 via cif-deposit CGI script.	1548087.cif