Information card for entry 7112032

Structure parameters

• Formula: C32 H54 Li2 N4
• Calculated formula: C32 H54 Li2 N4
• SMILES: C1=CC=C[C]2(=C1)[Li]1([C]3(=CC=CC=C3)[Li]32[N]([C@@H]2[C@@H](CCCC2)[N]3(C)C)(C)C)[N]([C@H]2[C@H](CCCC2)[N]1(C)C)(C)C
• Title of publication: Unexpected structural motifs in diamine coordination compounds with allyllithium
• Authors of publication: Prisca K. Eckert; Barbara Schnura; Carsten Strohmann
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2532
• a: 16.7224 ± 0.0013 Å
• b: 12.6623 ± 0.0009 Å
• c: 16.7224 ± 0.0013 Å
• α: 90°
• β: 118.06°
• γ: 90°
• Cell volume: 3124.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No