Information card for entry 2210501

Structure parameters

• Chemical name: 6-(4-Bromobenzylamino)purine
• Formula: C12 H10 Br N5
• Calculated formula: C12 H10 Br N5
• SMILES: Brc1ccc(CNc2ncnc3c2[nH]cn3)cc1
• Title of publication: 6-(4-Bromobenzylamino)purine
• Authors of publication: Trávníček, Zdeněk; Maľarová-Matiková, Miroslava
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4377 - o4379
• a: 8.8944 ± 0.0004 Å
• b: 11.2015 ± 0.0005 Å
• c: 23.6518 ± 0.0009 Å
• α: 90°
• β: 98.564 ± 0.003°
• γ: 90°
• Cell volume: 2330.17 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes