Information card for entry 4500493

Structure parameters

• Formula: C13 H13 Cl N4 O7
• Calculated formula: C13 H13 Cl N4 O7
• SMILES: O=N(=O)c1ccc(NC(=O)NCc2ccc[nH+]c2)cc1.Cl(=O)(=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: 8.586 ± 0.005 Å
• b: 10.343 ± 0.006 Å
• c: 10.905 ± 0.001 Å
• α: 113.51 ± 0.01°
• β: 108.28 ± 0.01°
• γ: 99.45 ± 0.001°
• Cell volume: 795.3 ± 0.7 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: 0.0679
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No