Information card for entry 4500496

Structure parameters

• Formula: C14 H10 F5 N3 O3
• Calculated formula: C14 H10 F5 N3 O3
• SMILES: Fc1c(NC(=O)Nc2cc[nH+]cc2)c(F)c(F)c(F)c1F.[O-]C(=O)C
• 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: 10.956 ± 0.001 Å
• b: 17.701 ± 0.001 Å
• c: 7.498 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1454.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No