Information card for entry 4079923

Structure parameters

• Formula: C30 H37 Al N4 O
• Calculated formula: C30 H37 Al N4 O
• SMILES: N#CC.[Al]12(Oc3c(c4[n]2c(C(N1c1c(cccc1C(C)C)C(C)C)C)ccc4)cccc3)([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: 17.6486 ± 0.0014 Å
• b: 8.641 ± 0.0007 Å
• c: 18.162 ± 0.0014 Å
• α: 90°
• β: 94.198 ± 0.001°
• γ: 90°
• Cell volume: 2762.3 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No