Information card for entry 4108258

Structure parameters

• Formula: C36 H80 Li4 N4
• Calculated formula: C36 H80 Li4 N4
• SMILES: C[N]1(C)[C@@H]2CCCC[C@H]2[N](C)(C)[Li]21[CH2]1(CCC)[Li]([CH2]2CCC)[CH2]2(CCC)[Li]1[CH2](CCC)[Li]12[N](C)(C)[C@@H]2CCCC[C@H]2[N]1(C)C
• Title of publication: Crystal Structures of n-BuLi Adducts with (R,R)-TMCDA and the Consequences for the Deprotonation of Benzene
• Authors of publication: Carsten Strohmann; Viktoria H. Gessner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11719 - 11725
• a: 8.765 ± 0.003 Å
• b: 25.083 ± 0.008 Å
• c: 9.466 ± 0.003 Å
• α: 90°
• β: 93.771 ± 0.006°
• γ: 90°
• Cell volume: 2076.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No