Information card for entry 4319079

Structure parameters

• Formula: C12 H33 Al O18 S3
• Calculated formula: C12 H33 Al O18 S3
• SMILES: c1(CS(=O)(=O)[O-])cc(cc(c1)CS(=O)(=O)[O-])CS(=O)(=O)[O-].[OH2][Al]([OH2])([OH2])([OH2])([OH2])[OH2].CO.CO.CO
• Title of publication: Intra- and Intermolecular Second-Sphere Coordination Chemistry: Formation of Capsules, Half-Capsules, and Extended Structures with Hexaaquo- and Hexaamminemetal Ions
• Authors of publication: Sean A. Dalrymple; Masood Parvez; George K. H. Shimizu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6986 - 6996
• a: 13.9044 ± 0.0016 Å
• b: 13.904 Å
• c: 23.799 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3984.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No