Information card for entry 2209519

Structure parameters

• Chemical name: 1,4-Bis(chloroacetyl)piperazine
• Formula: C8 H12 Cl2 N2 O2
• Calculated formula: C8 H12 Cl2 N2 O2
• SMILES: ClCC(=O)N1CCN(CC1)C(=O)CCl
• Title of publication: 1,4-Bis(chloroacetyl)piperazine
• Authors of publication: Wang, Juan; Zeng, Tao; Li, Mei-Ling; Duan, Er-Hong; Li, Jiang-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2912 - o2913
• a: 6.585 ± 0.006 Å
• b: 9.339 ± 0.009 Å
• c: 9.567 ± 0.009 Å
• α: 69.501 ± 0.016°
• β: 89.001 ± 0.016°
• γ: 80.591 ± 0.015°
• Cell volume: 543.2 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes