Information card for entry 4510559

Structure parameters

• Formula: C48 H80 Cl9 N8 Na O50
• Calculated formula: C48 H80 Cl9 N8 Na O50
• SMILES: C(COc1ccc(cc1)[NH3+])[NH+](CCOc1ccc(cc1)[NH3+])CCOc1ccc(cc1)[NH3+].[Na](OCl(=O)(=O)=O)(OCl(=O)(=O)=O)(OCl(=O)(=O)=O)(OCl(=O)(=O)=O)(OCl(=O)(=O)=O)OCl(=O)(=O)=O.C(COc1ccc(cc1)[NH3+])[NH+](CCOc1ccc(cc1)[NH3+])CCOc1ccc(cc1)[NH3+].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O.O.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: 12.8725 ± 0.0014 Å
• b: 12.8725 ± 0.0014 Å
• c: 13.6616 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1960.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.3177
• Weighted residual factors for all reflections included in the refinement: 0.3762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No