Information card for entry 4500497

Structure parameters

• Formula: C24 H14 F10 N6 O6 S
• Calculated formula: C24 H14 F10 N6 O6 S
• SMILES: S(=O)(=O)([O-])[O-].C(=O)(Nc1cc[nH+]cc1)Nc1c(c(c(c(c1F)F)F)F)F.c1(c(c(c(c(c1F)F)F)NC(=O)Nc1cc[nH+]cc1)F)F
• Title of publication: Binding of Polyatomic Anions with Protonated Ureido-pyridyl Ligands
• Authors of publication: Marivel, S.; Arunachalam, M.; Ghosh, Pradyut
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1642
• a: 7.789 ± 0.001 Å
• b: 18.282 ± 0.002 Å
• c: 18.558 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2642.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No