Information card for entry 7050432

Structure parameters

• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• 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: 10.1248 ± 0.0007 Å
• b: 17.625 ± 0.002 Å
• c: 11.9239 ± 0.0012 Å
• α: 90°
• β: 90 ± 0.3°
• γ: 90°
• Cell volume: 2127.8 ± 0.4 ų
• Cell temperature: 273.2 K
• Ambient diffraction temperature: 273.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections: 1.682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.68
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No