Information card for entry 4079922

Structure parameters

• Formula: C29 H35 Al F N3 O
• Calculated formula: C29 H35 Al F N3 O
• SMILES: [Al]12(Oc3ccc(F)cc3c3[n]1c(ccc3)C(N2c1c(cccc1C(C)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: 9.569 ± 0.006 Å
• b: 12.089 ± 0.008 Å
• c: 13.003 ± 0.008 Å
• α: 115.301 ± 0.01°
• β: 99.181 ± 0.011°
• γ: 96.245 ± 0.011°
• Cell volume: 1315.8 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No