Information card for entry 4082795

Structure parameters

• Formula: C39 H61 Al O2 S2
• Calculated formula: C39 H61 Al O2 S2
• SMILES: C[Al@]12[S]([C@@H]3[C@H](CCCCCC3)SCc3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C.C[Al@@]12[S]([C@H]3[C@@H](CCCCCC3)SCc3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C
• Title of publication: Neutral Methyl and Cationic Aluminum Complexes Supported by atrans-1,2-Cyclooctanediyl-Bridged [OSSO]-Type Bis(phenolato) Ligand: Synthesis, Structures, and Use in Catalysis for Propylene Oxide Polymerization
• Authors of publication: Nakata, Norio; Saito, Yusuke; Ishii, Akihiko
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1840
• a: 13.7442 ± 0.0012 Å
• b: 12.2936 ± 0.0011 Å
• c: 22.508 ± 0.002 Å
• α: 90°
• β: 92.952 ± 0.001°
• γ: 90°
• Cell volume: 3798 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No