Information card for entry 4110987

Structure parameters

• Formula: C120 H160 Al6 Cl12 N4 O22
• Calculated formula: C120 H160 Al6 Cl12 N4 O22
• SMILES: c12C[N]34[Al](Oc1c(C)cc(C)c2)(Oc1c(C)cc(C)cc1C3)(Oc1c(C)cc(cc1C4)C)[OH][Al]1([OH2])([OH][Al]([OH2])([OH][Al]234[N](Cc5cc(cc(c5O2)C)C)(Cc2c(c(C)cc(C)c2)O3)Cc2c(c(C)cc(C)c2)O4)([OH]1)([OH2])[OH][Al]123[N](Cc4c(O1)c(C)cc(C)c4)(Cc1c(c(C)cc(C)c1)O2)Cc1c(c(C)cc(C)c1)O3)([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].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(CCCC)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 27.854 ± 0.01 Å
• b: 25.16 ± 0.008 Å
• c: 18.562 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13008 ± 8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No