Information card for entry 4089386

Structure parameters

• Formula: C39 H47 Al Cl N3
• Calculated formula: C39 H47 Al Cl N3
• SMILES: Cl[Al]1([N](=C(N=C(N1c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)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: 18.0597 ± 0.0005 Å
• b: 12.3654 ± 0.0004 Å
• c: 31.8609 ± 0.0011 Å
• α: 90°
• β: 99.66 ± 0.004°
• γ: 90°
• Cell volume: 7014.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No