Information card for entry 4079925

Structure parameters

• Formula: C28 H33 Al Cl N3 O
• Calculated formula: C28 H33 Al Cl N3 O
• SMILES: [Al]12(Oc3ccc(Cl)cc3c3[n]1c(ccc3)C(N2c1c(cccc1C(C)C)C(C)C)C)([N]#CC)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: 9.2662 ± 0.0007 Å
• b: 22.9537 ± 0.0018 Å
• c: 25.349 ± 0.002 Å
• α: 90°
• β: 96.21 ± 0.002°
• γ: 90°
• Cell volume: 5359.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No