Crystallography Open Database

Information card for entry 1550617

Preview

Coordinates	1550617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H162 K2 N2 O24 S2 Si6 U2
Calculated formula	C73 H162 K2 N2 O24 S2 Si6 U2
SMILES	[U]12(S[U]([O]([K]34567)[Si]([O]3C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([O]4[Si]([O]5C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([O]6[Si]([O]7C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([N]1=C=S)=[N]=2)([O]([K]12345)[Si]([O]1C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([O]2[Si]([O]3C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)[O]4[Si]([O]5C(C)(C)C)(OC(C)(C)C)OC(C)(C)C
Title of publication	Facile N-functionalization and strong magnetic communication in a diuranium(v) bis-nitride complex
Authors of publication	Barluzzi, Luciano; Chatelain, Lucile; Fadaei-Tirani, Farzaneh; Zivkovic, Ivica; Mazzanti, Marinella
Journal of publication	Chemical Science
Year of publication	2019
a	13.9065 ± 0.0004 Å
b	18.2338 ± 0.0007 Å
c	22.181 ± 0.0009 Å
α	90°
β	92.45 ± 0.004°
γ	90°
Cell volume	5619.3 ± 0.4 Å³
Cell temperature	139.99 ± 0.1 K
Ambient diffraction temperature	139.99 ± 0.1 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1313
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1898
Weighted residual factors for all reflections included in the refinement	0.2164
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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
213693 (current)	2019-02-19	cif/ Adding structures of 1550615, 1550616, 1550617, 1550618, 1550619, 1550620 via cif-deposit CGI script.	1550617.cif