Information card for entry 7052520

Structure parameters

• Formula: C13 H15 Cl N2 O
• Calculated formula: C13 H15 Cl N2 O
• SMILES: c1(=O)n(c(cc(C)[nH+]1)C)c1ccc(cc1)C.[Cl-]
• 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: 7.3047 ± 0.0007 Å
• b: 6.7669 ± 0.0006 Å
• c: 13.444 ± 0.002 Å
• α: 90°
• β: 105.59 ± 0.01°
• γ: 90°
• Cell volume: 640.09 ± 0.13 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections: 3.015
• Goodness-of-fit parameter for all reflections included in the refinement: 3.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No