Information card for entry 2212364

Structure parameters

• Chemical name: 5-Bromopyrimidin-2(1H)-one
• Formula: C4 H3 Br N2 O
• Calculated formula: C4 H3 Br N2 O
• SMILES: Brc1c[nH]c(=O)nc1
• Title of publication: 5-Bromopyrimidin-2(1<i>H</i>)-one
• Authors of publication: Yathirajan, H. S.; Narayana, B.; Ashalatha, B. V.; Sarojini, B. K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o923 - o924
• a: 3.9481 ± 0.0006 Å
• b: 17.383 ± 0.002 Å
• c: 7.7968 ± 0.0011 Å
• α: 90°
• β: 102.461 ± 0.012°
• γ: 90°
• Cell volume: 522.49 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes