Information card for entry 4110654

Structure parameters

• Formula: C16 H32 Li2 N2 O2
• Calculated formula: C16 H32 Li2 N2 O2
• SMILES: [Li]123[O](C)CC[N]1(C)CC(=C)[CH2]2[Li]12[O](C)CC[N]1(C)CC(=C)[CH2]23
• Title of publication: Perturbation of Conjugation in Internally Solvated Allylic Lithium Compounds: Variation of Ligand Structure. NMR and X-ray Crystallography
• Authors of publication: Gideon Fraenkel; Judith Gallucci; Hua Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8211 - 8216
• a: 7.446 ± 0.001 Å
• b: 8.187 ± 0.001 Å
• c: 8.583 ± 0.002 Å
• α: 106.77 ± 0.01°
• β: 98.97 ± 0.01°
• γ: 94.35 ± 0.01°
• Cell volume: 490.79 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No