Information card for entry 7106921

Structure parameters

• Formula: C42 H96 Li6 N12 O2 S4
• Calculated formula: C42 H96 Li6 N12 O2 S4
• SMILES: [Li]12[N](C(C)(C)C)=S([N]1(C(C)(C)C)[Li]134)CN(C)C[N](C)([Li]56[O]178[O]3619)CS([N]53C(C)(C)C)=[N](C(C)(C)C)[Li]5[N](C(C)(C)C)=S([N]5(C(C)(C)C)[Li]137)CN(C)C[N](C)([Li]891)CS([N]14C(C)(C)C)=[N]2C(C)(C)C
• Title of publication: Peroxide solvation by a toroidal lithium inverse crown ether complex assembled by multidentate polyimido sulfonates
• Authors of publication: Margret Mainholz; Elena Carl; Ella Kriemen; Dietmar Stalke
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10948
• a: 8.608 ± 0.0009 Å
• b: 14.0907 ± 0.0014 Å
• c: 24.267 ± 0.003 Å
• α: 90°
• β: 99.829 ± 0.002°
• γ: 90°
• Cell volume: 2900.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No