Information card for entry 1558887

Structure parameters

• Formula: C30 H39 Al N4 O
• Calculated formula: C30 H39 Al N4 O
• SMILES: [Al]123(OCC)[N]4=C5C=CC4C(c4n3c(C(C3=[N]2C(C(c2n1c(C5(C)C)cc2)(C)C)=CC3)(C)C)cc4)(C)C
• Title of publication: Reversible OH-Bond Activation and Amphoterism by Metal-Ligand Cooperativity of the Calix[4]pyrrolato Aluminate
• Authors of publication: Sigmund, Lukas M.; Greb, Lutz
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 9.776 ± 0.0009 Å
• b: 25.127 ± 0.002 Å
• c: 11.0644 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2717.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No