Information card for entry 2218430

Structure parameters

• Chemical name: (<i>E</i>)-4-[(4-amino-5-bromopyridin-3-yl)iminomethyl]phenol
• Formula: C12 H10 Br N3 O
• Calculated formula: C12 H10 Br N3 O
• SMILES: Brc1cncc(/N=C/c2ccc(O)cc2)c1N
• Title of publication: (<i>E</i>)-4-[(4-Amino-5-bromopyridin-3-yl)iminomethyl]phenol
• Authors of publication: Cai, Mingjian; Zhang, Mingjie; Hu, Yongliang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1053
• a: 4.9607 ± 0.001 Å
• b: 15.586 ± 0.003 Å
• c: 14.906 ± 0.003 Å
• α: 90°
• β: 95.65 ± 0.03°
• γ: 90°
• Cell volume: 1146.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes