Information card for entry 1545549

Structure parameters

• Formula: C61 H48 N8 S9 U2
• Calculated formula: C61 H48 N8 S9 U2
• SMILES: [U]123456([S]7[U]89%10%11(SC7=[S]1)(SC(=S)S8)n1c7ccc1C=[N]%10c1c8cc%10c([N]4=Cc4n3c(cc4)C(c3n5c(C=[N]6c4cccc5c4cc4c([N]%11=Cc6n9c(cc6)C7(CC)CC)cccc4c5)cc3)(CC)CC)cccc%10cc8ccc1)SC(=S)S2
• Title of publication: Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes
• Authors of publication: Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3609
• a: 28.579 ± 0.008 Å
• b: 28.912 ± 0.008 Å
• c: 33.323 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27534 ± 13 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.1684
• Weighted residual factors for significantly intense reflections: 0.4167
• Weighted residual factors for all reflections included in the refinement: 0.4471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.456
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No