Information card for entry 1513611

Structure parameters

• Formula: C67 H98 N12 Se Si6 U2
• Calculated formula: C67 H98 N12 Se Si6 U2
• SMILES: [U]12345([Se][U]6789%10N(c%11ccccc%11)[Si]([N]%116CC[N]7([Si](N8c6ccccc6)(C)C)CC[N]9([Si](N%10c6ccccc6)(C)C)CC%11)(C)C)N(c6ccccc6)[Si]([N]63CC[N]4([Si](N1c1ccccc1)(C)C)CC[N]5([Si](N2c1ccccc1)(C)C)CC6)(C)C.c1(ccccc1)C
• Title of publication: Two-electron versus one-electron reduction of chalcogens by uranium(iii): synthesis of a terminal U(v) persulfide complex
• Authors of publication: Camp, Clément; Antunes, Maria Augusta; García, Gregorio; Ciofini, Ilaria; Santos, Isabel C.; Pécaut, Jacques; Almeida, Manuel; Marçalo, Joaquim; Mazzanti, Marinella
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 841
• a: 18.1375 ± 0.0003 Å
• b: 17.5716 ± 0.0004 Å
• c: 22.6446 ± 0.0005 Å
• α: 90°
• β: 90.9355 ± 0.0019°
• γ: 90°
• Cell volume: 7216 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No