Information card for entry 7112034

Structure parameters

• Formula: C29 H63 Li3 N4
• Calculated formula: C29 H63 Li3 N4
• SMILES: C[N]1(C)[C@@H]2CCCC[C@@H]2[N](C)(C)[Li]12[CH](C)(C)[Li]1([CH]2(C)C)[CH2]2[CH]13=[CH2][Li]123[N](C)(C)[C@@H]2CCCC[C@@H]2[N]1(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: 12.0087 ± 0.0006 Å
• b: 14.031 ± 0.0006 Å
• c: 20.106 ± 0.0008 Å
• α: 90°
• β: 92.561 ± 0.004°
• γ: 90°
• Cell volume: 3384.4 ± 0.3 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: 0.0815
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No