Information card for entry 4076959

Structure parameters

• Formula: C36 H51 Li N3 O0.5
• Calculated formula: C36 H51 Li N3 O0.5
• SMILES: [Li]12([O](CC)CC)N(c3c(cccc3C(C)C)C(C)C)C(C)=C3[N]1(C)C(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)=CC=C3
• Title of publication: Reversible Alkylation at the Pyridine Nitrogen in aα,α-Diimine Pyridine Ligand System
• Authors of publication: Khorobkov, Ilia; Gambarotta, Sandro; Yap, Glenn P. A.; Budzelaar, Peter H. M.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 15
• Pages of publication: 3088
• a: 13.1 ± 0.003 Å
• b: 15.117 ± 0.003 Å
• c: 18.277 ± 0.004 Å
• α: 78.967 ± 0.004°
• β: 78.807 ± 0.004°
• γ: 74.136 ± 0.004°
• Cell volume: 3378.5 ± 1.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1289
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No