Information card for entry 2211192

Structure parameters

• Chemical name: 6-(3-Bromobenzylamino)purin-3-ium chloride
• Formula: C12 H11 Br Cl N5
• Calculated formula: C12 H11 Br Cl N5
• SMILES: Brc1cc(CNc2nc[nH+]c3c2[nH]cn3)ccc1.[Cl-]
• Title of publication: 6-(3-Bromobenzylamino)purin-3-ium chloride
• Authors of publication: Trávníček, Zdeněk; Matiková-Maľarová, Miroslava
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5097 - o5099
• a: 18.823 ± 0.002 Å
• b: 8.8276 ± 0.0011 Å
• c: 7.9658 ± 0.0011 Å
• α: 90°
• β: 96.244 ± 0.01°
• γ: 90°
• Cell volume: 1315.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes