Information card for entry 2217452

Structure parameters

• Chemical name: 2,5-Dibenzoylbenzene-1,4-diaminium dichloride
• Formula: C20 H18 Cl2 N2 O2
• Calculated formula: C20 H18 Cl2 N2 O2
• SMILES: C(=O)(c1cc(c(C(=O)c2ccccc2)cc1[NH3+])[NH3+])c1ccccc1.[Cl-].[Cl-]
• Title of publication: 2,5-Dibenzoylbenzene-1,4-diaminium dichloride
• Authors of publication: Shui-Ping Deng; Shan Liu; Fei Yang; Ji-Ling Xu; Hong-Jun Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o387 - o387
• a: 12.373 ± 0.003 Å
• b: 5.195 ± 0.001 Å
• c: 14.315 ± 0.003 Å
• α: 90°
• β: 104.46 ± 0.03°
• γ: 90°
• Cell volume: 891 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0834
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes