Information card for entry 7710643

Structure parameters

• Formula: C36 H64 Al3 N5 O
• Calculated formula: C36 H64 Al3 N5 O
• SMILES: [Al]1(CC)(CC)[n]2c(cc(C)n2C2=C(N1C13CC4CC(CC(C1)C4)C3)[O]([Al](CC)(CC)[n]1c(cc(C)n21)C)[Al](CC)(CC)CC)C
• Title of publication: Closing the loop in the synthesis of heteroscorpionate-based aluminium helicates. Catalytic studies for cyclic carbonate synthesis.
• Authors of publication: Lara, Agustin; Castro-Osma, José Antonio; North, Michael; Gaona, Miguel Ángel; de la Cruz-Martínez, Felipe; Rodríguez, Ana María; Caballero Espinosa, María del Prado; Francés-Poveda, Enrique; Rodríguez Diéguez, Antonio
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 20.2041 ± 0.0008 Å
• b: 10.0613 ± 0.0007 Å
• c: 20.8767 ± 0.0011 Å
• α: 90°
• β: 115.022 ± 0.003°
• γ: 90°
• Cell volume: 3845.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No