Information card for entry 4510018

Structure parameters

• Formula: C13 H18 Cl2 N6 O11
• Calculated formula: C13 H18 Cl2 N6 O11
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].c1(/C=N/NC(=O)N/N=C/c2cccc[nH+]2)cccc[nH+]1.O.O
• Title of publication: Pyridine‒Urea-Based Anion Receptor: Formation of Cyclic Sulfate‒Water Hexamer and Dihydrogen Phosphate‒Water Trimer in Hydrophobic Environment
• Authors of publication: Hoque, Md. Najbul; Basu, Arghya; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 6
• a: 7.5545 ± 0.0004 Å
• b: 8.7273 ± 0.0004 Å
• c: 16.7176 ± 0.0009 Å
• α: 79.566 ± 0.003°
• β: 80.063 ± 0.003°
• γ: 70.872 ± 0.003°
• Cell volume: 1016.49 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1987
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No