Information card for entry 1550617

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 ų
• 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 Fobs: No