Information card for entry 7032689

Structure parameters

• Formula: C30 H54 Li2 N4 O2 S2
• Calculated formula: C30 H54 Li2 N4 O2 S2
• SMILES: [Li]12([N](C)(C)CC[N]1(C)C)[O](S(=C(C)C)c1ccccc1)[Li]1([N](C)(C)CC[N]1(C)C)[O]2S(=C(C)C)c1ccccc1
• Title of publication: Lithiated sulfoxides: α-sulfinyl functionalized carbanions.
• Authors of publication: Ludwig, Gerd; Rüffer, Tobias; Hoppe, André; Walther, Till; Lang, Heinrich; Ebbinghaus, Stefan G.; Steinborn, Dirk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5323 - 5330
• a: 18.1825 ± 0.001 Å
• b: 10.4665 ± 0.0004 Å
• c: 19.3943 ± 0.0009 Å
• α: 90°
• β: 100.665 ± 0.005°
• γ: 90°
• Cell volume: 3627.1 ± 0.3 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No