Information card for entry 4510560

Structure parameters

• Formula: C24 H36 N4 O12 S2
• Calculated formula: C24 H36 N4 O12 S2
• SMILES: S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[NH+](CCOc1ccc([NH3+])cc1)(CCOc1ccc([NH3+])cc1)CCOc1ccc([NH3+])cc1.O
• Title of publication: Cationic Tripodal Receptor Assisted Formation of Anion and Anion‒Water Clusters: Structural Interpretation of Dihydrogen Phosphate Cluster and Sulfate‒Water Tetramer [(SO4)2‒(H2O)2]4‒
• Authors of publication: Hoque, Md. Najbul; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2962
• a: 10.5903 ± 0.0003 Å
• b: 12.1999 ± 0.0004 Å
• c: 12.693 ± 0.0004 Å
• α: 92.034 ± 0.002°
• β: 107.203 ± 0.002°
• γ: 110.886 ± 0.002°
• Cell volume: 1445.28 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No