Information card for entry 1550618

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 ų
• 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 Fobs: No