Information card for entry 4110985

Structure parameters

• Formula: C108 H134 Al6 N4 O22
• Calculated formula: C108 H120 Al6 N4 O22
• SMILES: [Al]1(O[Al]234[N](Cc5c(c(C)cc(C)c5)O2)(Cc2c(c(C)cc(C)c2)O4)Cc2c(c(C)cc(C)c2)O3)([OH2])([OH2])(O[Al]234[N](Cc5cc(C)cc(C)c5O2)(Cc2cc(C)cc(C)c2O4)Cc2cc(C)cc(C)c2O3)O[Al](O1)(O[Al]123[N](Cc4c(c(C)cc(C)c4)O1)(Cc1c(c(C)cc(C)c1)O2)Cc1c(c(C)cc(C)c1)O3)([OH2])([OH2])O[Al]123[N](Cc4c(c(C)cc(C)c4)O3)(Cc3c(c(C)cc(C)c3)O1)Cc1cc(C)cc(c1O2)C
• Title of publication: Facile Synthesis of Monomeric Alumatranes
• Authors of publication: Weiping Su; Youngjo Kim; Arkady Ellern; Ilia A. Guzei; John G. Verkade
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13727 - 13735
• a: 18.433 ± 0.007 Å
• b: 19.237 ± 0.007 Å
• c: 22.352 ± 0.009 Å
• α: 104.229 ± 0.007°
• β: 106.203 ± 0.007°
• γ: 104.718 ± 0.007°
• Cell volume: 6920 ± 5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1649
• Residual factor for significantly intense reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.295
• Weighted residual factors for all reflections included in the refinement: 0.3467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No