Information card for entry 7039141

Structure parameters

• Formula: C40 H70 B N8 O S5 Sm
• Calculated formula: C40 H70 B N8 O S5 Sm
• SMILES: [Sm]12345(S[S]1S[S]2S3)([n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]4c(cc1C(C)C)C(C)C)n1[n]5c(cc1C(C)C)C(C)C)[n]1[nH]c(cc1C(C)C)C(C)C.O1CCCC1
• Title of publication: Stabilization of molecular lanthanide polysulfides by bulky scorpionate ligands.
• Authors of publication: Kühling, Marcel; McDonald, Robert; Liebing, Phil; Hilfert, Liane; Ferguson, Michael J.; Takats, Josef; Edelmann, Frank T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10118 - 10121
• a: 11.8065 ± 0.0004 Å
• b: 12.8567 ± 0.0004 Å
• c: 18.9856 ± 0.0006 Å
• α: 91.713 ± 0.0004°
• β: 101.798 ± 0.0004°
• γ: 116.91 ± 0.0003°
• Cell volume: 2490.68 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No