Information card for entry 7043720

Structure parameters

• Formula: C30.5 H23 Al N2 O2 S2
• Calculated formula: C30.5 H23 Al N2 O2 S2
• SMILES: s1c2c([n]3[Al]4(Oc5c(c6sc7c([n]46)cccc7)cccc5)(Oc4c(c13)cccc4)C)cccc2.c1cccc(c1)C
• Title of publication: Aluminium complexes containing salicylbenzothiazole ligands and their application in the ring-opening polymerisation of rac-lactide and ε-caprolactone
• Authors of publication: Nakonkhet, Chutakan; Nanok, Tanin; Wattanathana, Worawat; Chuawong, Pitak; Hormnirun, Pimpa
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.8441 ± 0.0006 Å
• b: 13.5123 ± 0.0007 Å
• c: 15.8237 ± 0.0008 Å
• α: 90.045 ± 0.001°
• β: 98.205 ± 0.001°
• γ: 94.79 ± 0.001°
• Cell volume: 2708.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.035
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No