Information card for entry 4500495

Structure parameters

• Formula: C27 H21 F10 N9 O9
• Calculated formula: C27 H21 F10 N9 O9
• SMILES: Fc1c(NC(=O)Nc2cc[nH+]cc2)c(F)c(F)c(F)c1F.Fc1c(F)c(F)c(NC(=O)Nc2cc[nH+]cc2)c(F)c1F.O=CN(C)C.N(=O)(=O)[O-].O=N(=O)[O-]
• 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: 10.198 ± 0.002 Å
• b: 10.25 ± 0.002 Å
• c: 16.458 ± 0.003 Å
• α: 87.78 ± 0.01°
• β: 77.01 ± 0.01°
• γ: 72.99 ± 0.01°
• Cell volume: 1602.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No