Information card for entry 2018322

Structure parameters

• Chemical name: 2,6-dichloro-9<i>H</i>-purine
• Formula: C5 H2 Cl2 N4
• Calculated formula: C5 H2 Cl2 N4
• SMILES: n1c(Cl)nc2c(c1Cl)nc[nH]2
• Title of publication: Two tautomeric polymorphs of 2,6-dichloropurine
• Authors of publication: García-Rubiño, M. Eugenia; Choquesillo-Lazarte, Duane; Núñez, M. C.; Campos, Joaquín M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o484 - o486
• a: 14.0867 ± 0.0012 Å
• b: 9.4898 ± 0.0007 Å
• c: 12.2656 ± 0.0009 Å
• α: 90°
• β: 115.381 ± 0.004°
• γ: 90°
• Cell volume: 1481.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes