Information card for entry 4510016

Structure parameters

• Formula: C13 H20 N6 O8 S
• Calculated formula: C13 H20 N6 O8 S
• SMILES: S(=O)(=O)([O-])[O-].O=C(N/N=C/c1[nH+]cccc1)N/N=C/c1[nH+]cccc1.O.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: 8.0541 ± 0.0008 Å
• b: 8.3073 ± 0.0008 Å
• c: 14.7666 ± 0.0013 Å
• α: 85.767 ± 0.007°
• β: 87.441 ± 0.008°
• γ: 66.606 ± 0.009°
• Cell volume: 904.18 ± 0.16 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: 0.0706
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.129
• 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