Crystallography Open Database

Information card for entry 1564372

Preview

Coordinates	1564372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H172 N4 O24 Si6 U2
Calculated formula	C72 H172 N4 O24 Si6 U2
SMILES	C(C)(C)(C)O[Si](O[U]1([NH2][U]([NH2]1)([NH3])(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([NH3])(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
Title of publication	Nitride Protonation and NH3 Binding versus N‒H Bond Cleavage in Uranium Nitrides
Authors of publication	Keener, Megan; Scopelliti, Rosario; Mazzanti, Marinella
Journal of publication	Chemical Science
Year of publication	2021
a	14.2581 ± 0.0002 Å
b	14.80263 ± 0.00018 Å
c	15.5045 ± 0.0003 Å
α	106.799 ± 0.0013°
β	114.156 ± 0.0017°
γ	91.4673 ± 0.0012°
Cell volume	2819.33 ± 0.09 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
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
268126 (current)	2021-08-19	cif/ Adding structures of 1564372, 1564373, 1564374, 1564375, 1564376, 1564377 via cif-deposit CGI script.	1564372.cif