Information card for entry 2210514

Structure parameters

• Chemical name: 5-Bromo-2-iodopyrimidine
• Formula: C4 H2 Br I N2
• Calculated formula: C4 H2 Br I N2
• SMILES: Ic1ncc(Br)cn1
• Title of publication: 5-Bromo-2-iodopyrimidine
• Authors of publication: Xing, Zhi-Tao; Wang, Hai-Bo; Ding, Wei-Lin; Liu, Zhi-Qian; Wang, Pin-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4238 - o4239
• a: 6.141 ± 0.0012 Å
• b: 6.789 ± 0.0014 Å
• c: 16.071 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 670 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes