Information card for entry 4079926

Structure parameters

• Formula: C33 H48 Al2 N2 O2
• Calculated formula: C33 H48 Al2 N2 O2
• SMILES: [Al]123([O]([Al]([O]1C)(C)C)c1ccc(cc1c1[n]2c(ccc1)C(N3c1c(cccc1C(C)C)C(C)C)C)C(C)(C)C)C
• Title of publication: Phenolate Substituent Effects on Ring-Opening Polymerization of ε-Caprolactone by Aluminum Complexes Bearing 2-(Phenyl-2-olate)-6-(1-amidoalkyl)pyridine Pincers
• Authors of publication: Alkarekshi, Wafaa; Armitage, Andrew P.; Boyron, Olivier; Davies, Christopher J.; Govere, Matifadza; Gregory, Andrew; Singh, Kuldip; Solan, Gregory A.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 249
• a: 14.249 ± 0.008 Å
• b: 14.679 ± 0.009 Å
• c: 15.866 ± 0.009 Å
• α: 90°
• β: 90.969 ± 0.01°
• γ: 90°
• Cell volume: 3318 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No