Information card for entry 4079921

Structure parameters

• Formula: C29 H38 Al Cl N3 O2.5
• Calculated formula: C29 H35 Al Cl N3 O
• SMILES: [Al]12(Oc3ccc(Cl)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: 10.266 ± 0.002 Å
• b: 12.632 ± 0.003 Å
• c: 12.651 ± 0.003 Å
• α: 104.828 ± 0.004°
• β: 110.832 ± 0.004°
• γ: 100 ± 0.005°
• Cell volume: 1417.3 ± 0.6 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: 0.1305
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No