Information card for entry 7031991

Structure parameters

• Formula: C53 H57 Al N4 O2
• Calculated formula: C53 H57 Al N4 O2
• SMILES: [Al]12(OC(=NC(=[N]1c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1ccccc1)(OC(=NC(=[N]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1ccccc1)C
• Title of publication: N-Benzoylbenzamidinate complexes of aluminium: highly efficient initiators for the ring-opening polymerization of ε-caprolactone.
• Authors of publication: Bakthavachalam, K.; Rajagopal, Ashwene; Dastagiri Reddy, N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14816 - 14823
• a: 13.1875 ± 0.0005 Å
• b: 17.1684 ± 0.0009 Å
• c: 20.1357 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4558.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1186
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No