Information card for entry 2216656

Structure parameters

• Chemical name: 2-Chloro-5-nitropyrimidine
• Formula: C4 H2 Cl N3 O2
• Calculated formula: C4 H2 Cl N3 O2
• SMILES: c1(Cl)ncc(cn1)N(=O)=O
• Title of publication: 2-Chloro-5-nitropyrimidine
• Authors of publication: Kang, Jun-Tao; Li, Zhi-Gang; Xu, Jing-Wei; Yang Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4815 - o4815
• a: 7.812 ± 0.003 Å
• b: 13.649 ± 0.005 Å
• c: 5.711 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 608.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes