Information card for entry 1556343

Structure parameters

• Formula: C80 H102 Al Cl N4 O6 S2
• Calculated formula: C80 H102 Al Cl N4 O6 S2
• SMILES: [C@@H]1([C@@H](CCCC1)NS(=O)(=O)c1ccc(cc1)C)[N]1=Cc2c(O[Al]31(Cl)[N]([C@H]1[C@@H](CCCC1)NS(=O)(=O)c1ccc(cc1)C)=Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)c(cc(c2)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Dismantling the salen framework: design of new asymmetric silylcyanation catalysts
• Authors of publication: Ternel, Jérémy; Roussel, Pascal; Agbossou-Niedercorn, Francine; Gauvin, Régis M.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 580
• a: 13.6143 ± 0.0003 Å
• b: 13.6143 ± 0.0003 Å
• c: 38.6616 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7165.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections: 0.172
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No