Information card for entry 1545551

Structure parameters

• Formula: C101 H105 N8 O2 S U2
• Calculated formula: C101 H105 N8 O2 S U2
• SMILES: [U]1234(S[U]567(Oc8c(cc(cc8C(C)(C)C)C(C)(C)C)C(C)(C)C)[N]8c9c%10cc%11c([N]4=Cc4n3c(C(c3n2c(C=[N]1c1c2cc%12c([N]7=Cc7n6c(C(c6n5c(C=8)cc6)(CC)CC)cc7)cccc%12cc2ccc1)cc3)(CC)CC)cc4)cccc%11cc%10ccc9)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.c1(ccccc1)C
• 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: 15.9605 ± 0.0003 Å
• b: 16.6905 ± 0.0003 Å
• c: 18.0699 ± 0.0004 Å
• α: 67.132 ± 0.002°
• β: 86.551 ± 0.002°
• γ: 82.45 ± 0.002°
• Cell volume: 4396.61 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No