Information card for entry 2210707

Structure parameters

• Chemical name: 3-(2-chlorophenyl)-1,5-bis(4-nitrophenyl)pentane-1,5-dione
• Formula: C23 H17 Cl N2 O6
• Calculated formula: C23 H17 Cl N2 O6
• SMILES: Clc1c(cccc1)C(CC(=O)c1ccc(N(=O)=O)cc1)CC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: 3-(2-Chlorophenyl)-1,5-bis(4-nitrophenyl)pentane-1,5-dione
• Authors of publication: Qiu, Xiao-Yang; Ma, Ji-Long; Liu, Wei-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4565 - o4566
• a: 5.7697 ± 0.0007 Å
• b: 14.545 ± 0.002 Å
• c: 24.681 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2071.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes