Information card for entry 2235134

Structure parameters

• Chemical name: 2,6-Dichloro-7-isopropyl-7<i>H</i>-purine
• Formula: C8 H8 Cl2 N4
• Calculated formula: C8 H8 Cl2 N4
• SMILES: Clc1nc2ncn(c2c(Cl)n1)C(C)C
• Title of publication: 2,6-Dichloro-7-isopropyl-7<i>H</i>-purine
• Authors of publication: Hloušková, Nikola; Rouchal, Michal; Nečas, Marek; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1585
• a: 7.0146 ± 0.0005 Å
• b: 8.2862 ± 0.0006 Å
• c: 8.9686 ± 0.0007 Å
• α: 70.499 ± 0.007°
• β: 83.82 ± 0.006°
• γ: 74.204 ± 0.006°
• Cell volume: 472.75 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes