Information card for entry 4089389

Structure parameters

• Formula: C50 H68 Li N3 O3
• Calculated formula: C50 H68 Li N3 O3
• SMILES: N(c1c(C(C)C)cccc1C(C)C)(C(=N\C(=N/c1c(cccc1C(C)C)C(C)C)\c1ccccc1)/c1ccccc1)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis of Aluminum Complexes of Triaza Framework Ligands and Their Catalytic Activity toward Polymerization of ε-Caprolactone
• Authors of publication: Bakthavachalam, K.; Reddy, N. Dastagiri
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 3174
• a: 10.8838 ± 0.0007 Å
• b: 18.2643 ± 0.0012 Å
• c: 22.5281 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4478.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No