Information card for entry 4129066

Structure parameters

• Formula: C56 H60 Al N4 O P
• Calculated formula: C56 H60 Al N4 O P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Al]123([O]4CCCC4)n4c5C(c6n3c(C(c3n2c(C(c2n1c(C(c4cc5)(C)C)cc2)(C)C)cc3)(C)C)cc6)(C)C
• Title of publication: Calix[4]pyrrole aluminate: a planar tetracoordinate aluminum(III) anion and its unusual Lewis acidity.
• Authors of publication: Ebner, Fabian; Wadepohl, Hubert; Greb, Lutz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 13.166 ± 0.003 Å
• b: 21.376 ± 0.004 Å
• c: 17.171 ± 0.003 Å
• α: 90°
• β: 108.84 ± 0.03°
• γ: 90°
• Cell volume: 4573.6 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.1763
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No