Information card for entry 1558886

Structure parameters

• Formula: C60 H61 Al Br Cl4 N4 O P
• Calculated formula: C60 H61 Al Br Cl4 N4 O P
• SMILES: Brc1ccc(O[Al]234n5c6C(c7n3c(C(c3ccc(n43)C(c3n2c(C(c5cc6)(C)C)cc3)(C)C)(C)C)cc7)(C)C)cc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
• 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: 9.7658 ± 0.0018 Å
• b: 27.696 ± 0.006 Å
• c: 20.719 ± 0.004 Å
• α: 90°
• β: 102.38 ± 0.007°
• γ: 90°
• Cell volume: 5473.6 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No