Information card for entry 2224987

Structure parameters

• Chemical name: 4,6-Dichloro-5-methoxypyrimidine
• Formula: C5 H4 Cl2 N2 O
• Calculated formula: C5 H4 Cl2 N2 O
• SMILES: Clc1ncnc(Cl)c1OC
• Title of publication: 4,6-Dichloro-5-methoxypyrimidine
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Chidan Kumar, C. S.; Yathirajan, H. S.; Siddegowda, M. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o408
• a: 13.6545 ± 0.0019 Å
• b: 3.929 ± 0.0006 Å
• c: 13.0275 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 698.91 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0277
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes