Information card for entry 2200465

Structure parameters

• Common name: N^6^-benzyladenine hydrobromide
• Formula: C12 H12 Br N5
• Calculated formula: C12 H12 Br N5
• SMILES: [Br-].n1c[nH+]c2nc[nH]c2c1NCc1ccccc1
• Title of publication: <i>N</i>^6^-Benzyladenine hydrobromide and the solid-state conformation of cytokinins
• Authors of publication: Umadevi, Balakrishnan; Stanley, Nithianantham; Thomas Muthiah, Packianathan; Bocelli, Gabriele; Cantoni, Andrea
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: o881 - o883
• a: 18.581 ± 0.003 Å
• b: 5.163 ± 0.002 Å
• c: 13.344 ± 0.003 Å
• α: 90°
• β: 93.71 ± 0.02°
• γ: 90°
• Cell volume: 1277.5 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No