Information card for entry 2208571

Structure parameters

• Chemical name: 6-(2-Chloro-4-fluorobenzylamino)purine
• Formula: C12 H9 Cl F N5
• Calculated formula: C12 H9 Cl F N5
• Title of publication: 6-(2-Chloro-4-fluorobenzylamino)purine
• Authors of publication: Trávníc̆ek, Zdenĕk; Marek, Jaromír; Popa, Igor
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1536 - o1538
• a: 7.2544 ± 0.0006 Å
• b: 7.3755 ± 0.0007 Å
• c: 11.8649 ± 0.0011 Å
• α: 98.108 ± 0.008°
• β: 101.603 ± 0.007°
• γ: 105.518 ± 0.008°
• Cell volume: 586.28 ± 0.1 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No