Information card for entry 4505971

Structure parameters

• Formula: C80 H42 Al30 Cl2 O172 S16
• Calculated formula: C80 H42 Al30 Cl2 O171.98 S16
• Title of publication: Crystallization of Keggin-Type Polyaluminum Species by Supramolecular Interactions with Disulfonate Anions
• Authors of publication: Abeysinghe, Samangi; Unruh, Daniel K.; Forbes, Tori Z.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 2044
• a: 18.5018 ± 0.0012 Å
• b: 18.5823 ± 0.0012 Å
• c: 19.7363 ± 0.0011 Å
• α: 63.414 ± 0.002°
• β: 63.64 ± 0.002°
• γ: 61.977 ± 0.002°
• Cell volume: 5116.4 ± 0.6 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1375
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2513
• Weighted residual factors for all reflections included in the refinement: 0.2881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No