Information card for entry 4110986

Structure parameters

• Formula: C108 H134 Al6 N4 O22
• Calculated formula: C108 H134 Al6 N4 O22
• SMILES: Cc1c2O[Al]34([N](Cc5c(O3)c(C)cc(C)c5)(Cc3c(O4)c(C)cc(C)c3)Cc2cc(c1)C)[OH][Al]1([OH][Al]([OH][Al]234[N](Cc5c(O4)c(C)cc(C)c5)(Cc4c(O3)c(cc(C)c4)C)Cc3c(O2)c(C)cc(C)c3)([OH][Al]234[N](Cc5c(O3)c(C)cc(C)c5)(Cc3c(O4)c(C)cc(C)c3)Cc3c(O2)c(C)cc(C)c3)([OH2])([OH2])[OH]1)([OH][Al]123[N](Cc4c(c(C)cc(C)c4)O1)(Cc1c(O2)c(C)cc(C)c1)Cc1c(O3)c(C)cc(C)c1)([OH2])[OH2]
• 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: 37.345 ± 0.011 Å
• b: 18.611 ± 0.005 Å
• c: 26.234 ± 0.007 Å
• α: 90°
• β: 134.62 ± 0.01°
• γ: 90°
• Cell volume: 12978 ± 7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No