Information card for entry 7052494

Structure parameters

• Formula: C12 H11 Br N2 O
• Calculated formula: C12 H11 Br N2 O
• SMILES: Brc1cc(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: 7.1084 ± 0.0006 Å
• b: 7.4863 ± 0.0006 Å
• c: 11.923 ± 0.001 Å
• α: 99.788 ± 0.004°
• β: 107.055 ± 0.003°
• γ: 98.477 ± 0.004°
• Cell volume: 584.51 ± 0.09 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: 0.0504
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections: 1.465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No