Information card for entry 7052496

Structure parameters

• Formula: C12 H11 I N2 O
• Calculated formula: C12 H11 I N2 O
• SMILES: Ic1cc(n2c(=O)nc(cc2C)C)ccc1
• Title of publication: Crystal engineering of two-dimensional polar layer structures: hydrogen bond networks in some N-meta-phenylpyrimidinones
• Authors of publication: George, Sumod; Nangia, Ashwini; Bagieu-Beucher, Muriel; Masse, René; Nicoud, Jean-François
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 568
• a: 7.531 ± 0.001 Å
• b: 12.236 ± 0.002 Å
• c: 7.154 ± 0.001 Å
• α: 106.27 ± 0.01°
• β: 100.1 ± 1°
• γ: 74.9 ± 0.01°
• Cell volume: 607.2 ± 1.3 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.0403
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections: 1.477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.48
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No