Information card for entry 4500492

Structure parameters

• Formula: C13 H13 N5 O6
• Calculated formula: C13 H13 N5 O6
• SMILES: O=C(NCc1ccc[nH+]c1)Nc1ccc(N(=O)=O)cc1.N(=O)(=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: 8.256 ± 0.001 Å
• b: 9.084 ± 0.001 Å
• c: 10.619 ± 0.001 Å
• α: 103.73 ± 0.01°
• β: 102.17 ± 0.01°
• γ: 102.31 ± 0.01°
• Cell volume: 726.62 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No