Information card for entry 4110983

Structure parameters

• Formula: C49 H71 Al Cl2 N5 O4 P
• Calculated formula: C49 H71 Al Cl2 N5 O4 P
• SMILES: [Al]123([N](Cc4c(c(C)cc(C)c4)O1)(Cc1c(c(C)cc(C)c1)O2)Cc1c(c(C)cc(C)c1)O3)Oc1ccccc1.C(C)(C)N1CC[N+]23CCN(C(C)C)P13N(C(C)C)CC2.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: 13.024 ± 0.006 Å
• b: 18.322 ± 0.008 Å
• c: 20.516 ± 0.01 Å
• α: 90°
• β: 96.352 ± 0.009°
• γ: 90°
• Cell volume: 4866 ± 4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No