Information card for entry 4089393

Structure parameters

• Formula: C38 H46 Cl N3
• Calculated formula: C38 H46 Cl N3
• SMILES: [Cl-].[NH+](=C(Nc1c(cccc1C(C)C)C(C)C)c1ccccc1)=C(Nc1c(cccc1C(C)C)C(C)C)c1ccccc1
• 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: 10.0275 ± 0.0015 Å
• b: 22.402 ± 0.003 Å
• c: 15.393 ± 0.003 Å
• α: 90°
• β: 98.77 ± 0.02°
• γ: 90°
• Cell volume: 3417.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1969
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No