Information card for entry 2209139

Structure parameters

• Chemical name: 3-(3-Chlorophenyl)-1,5-bis(4-nitrophenyl)pentane-1,5-dione
• Formula: C23 H17 Cl N2 O6
• Calculated formula: C23 H17 Cl N2 O6
• SMILES: c1(cc(ccc1)C(CC(=O)c1ccc(cc1)N(=O)=O)CC(=O)c1ccc(cc1)N(=O)=O)Cl
• Title of publication: 3-(3-Chlorophenyl)-1,5-bis(4-nitrophenyl)pentane-1,5-dione
• Authors of publication: Qiu, Xiao-Yang; Yang, Song; Liu, Wei-Sheng; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2533 - o2534
• a: 7.2164 ± 0.0014 Å
• b: 28.246 ± 0.006 Å
• c: 10.378 ± 0.002 Å
• α: 90°
• β: 90.37 ± 0.03°
• γ: 90°
• Cell volume: 2115.3 ± 0.7 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: 0.1666
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.702
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes