Information card for entry 7006542

Structure parameters

• Formula: C36 H70 Li6 N8 S2
• Calculated formula: C36 H70 Li6 N8 S2
• SMILES: [Li]12([N](C)(C)CC[N]2(C)C)[S]2([Li]345)[C]6=CC=CC=[C]467[Li]46[CH2]([N]3(C)CC[N]5(C)C)[Li]3([N](C)(C)CC[N]3(C)C)[S]4([Li]345)[C]8=CC=CC=[C]658[Li]27[CH2]1[N]3(C)CC[N]4(C)C
• Title of publication: Co-complexes of ortho-dilithiated thiophenol or 2-trimethylsilylthiophenol with lithiated TMEDA molecules: synthesis, crystal structures and theoretical studies (TMEDA = N,N,N',N'-tetramethylethylenediamine).
• Authors of publication: Hildebrand, Alexandra; Lönnecke, Peter; Silaghi-Dumitrescu, Luminita; Silaghi-Dumitrescu, Ioan; Hey-Hawkins, Evamarie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 7
• Pages of publication: 967 - 974
• a: 12.6446 ± 0.0012 Å
• b: 17.4654 ± 0.0017 Å
• c: 11.605 ± 0.0011 Å
• α: 90°
• β: 114.957 ± 0.002°
• γ: 90°
• Cell volume: 2323.6 ± 0.4 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• 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: 0.1656
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No