Information card for entry 7052518

Structure parameters

• Formula: C12 H12 Cl N3 O4
• Calculated formula: C12 H12 Cl N3 O4
• SMILES: c1(=O)n(c(cc(C)[nH+]1)C)c1ccc(Cl)cc1.N(=O)(=O)[O-]
• Title of publication: Crystal engineering of neutral N-arylpyrimidinones and their HCl and HNO3 adducts with a C‒H⋯O supramolecular synthon. Implications for non-linear optics
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 1520
• a: 26.88 ± 0.003 Å
• b: 6.348 ± 0.001 Å
• c: 8.102 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.5 ± 0.3 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections: 2.895
• Goodness-of-fit parameter for all reflections included in the refinement: 2.9
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No