Information card for entry 2216802

Structure parameters

• Chemical name: 2,4-Dibromo-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol
• Formula: C12 H15 Br2 N3 O
• Calculated formula: C12 H15 Br2 N3 O
• SMILES: Oc1c(Br)cc(Br)cc1/C=N/N1CCN(C)CC1
• Title of publication: 2,4-Dibromo-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol
• Authors of publication: Ming-Lin, Guo; You-Nong, Qiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4641
• a: 9.5733 ± 0.0013 Å
• b: 9.5493 ± 0.0013 Å
• c: 16.039 ± 0.002 Å
• α: 90°
• β: 105.236 ± 0.002°
• γ: 90°
• Cell volume: 1414.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes