Crystallography Open Database

Information card for entry 1550618

Preview

Coordinates	1550618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H170 K2 N2 O26 Si6 U2
Calculated formula	C81 H170 K2 N2 O26 Si6 U2
SMILES	[U]12([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[U]([O]([K]34589)[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]8[Si]([O]9C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([N]1=C=O)[N]2=C=O)[O]6[Si]([O]7C(C)(C)C)(OC(C)(C)C)OC(C)(C)C.c1(ccccc1)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	13.9927 ± 0.0015 Å
b	18.2874 ± 0.0012 Å
c	22.208 ± 0.002 Å
α	90°
β	93.321 ± 0.007°
γ	90°
Cell volume	5673.3 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1550618.cif