Information card for entry 4089384

Structure parameters

• Formula: C38 H45 N3
• Calculated formula: C38 H45 N3
• SMILES: N(=C(\N=C(/Nc1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1)/c1c(C(C)C)cccc1C(C)C
• 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: 19.3493 ± 0.001 Å
• b: 15.3733 ± 0.0007 Å
• c: 22.8019 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6782.7 ± 0.6 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No