Information card for entry 1570263

Structure parameters

• Formula: C90 H198 K2 N2 O31 Si6 U2
• Calculated formula: C90 H198 K2 N2 O31 Si6 U2
• SMILES: [U]1([O]([K]234[O]([Si](O[U](O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([O]2[Si](OC(C)(C)C)(OC(C)(C)C)[O]3C(C)(C)C)[O]14)(OC(C)(C)C)OC(C)(C)C)C(C)(C)C)[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.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]4CC[O]5CC9
• Title of publication: Dinitrogen cleavage by a dinuclear uranium(iii) complex.
• Authors of publication: Jori, Nadir; Keener, Megan; Rajeshkumar, Thayalan; Scopelliti, Rosario; Maron, Laurent; Mazzanti, Marinella
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 13485 - 13494
• a: 14.1169 ± 0.0007 Å
• b: 42.662 ± 0.004 Å
• c: 21.4737 ± 0.0017 Å
• α: 90°
• β: 103.007 ± 0.007°
• γ: 90°
• Cell volume: 12600.8 ± 1.7 ų
• Cell temperature: 140.01 ± 0.1 K
• Ambient diffraction temperature: 140.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2142
• Residual factor for significantly intense reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.2749
• Weighted residual factors for all reflections included in the refinement: 0.3568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No