Information card for entry 2202472

Structure parameters

• Chemical name: 4,5,6,7-Tetrachloro-2-(naphthalen-1-yl)isoindole-1,3-dione acetone solvate
• Formula: C21 H13 Cl4 N O3
• Calculated formula: C21 H13 Cl4 N O3
• SMILES: Clc1c2C(=O)N(C(=O)c2c(Cl)c(Cl)c1Cl)c1cccc2ccccc12.O=C(C)C
• Title of publication: 4,5,6,7-Tetrachloro-2-(1-naphthyl)isoindole-1,3-dione acetone solvate
• Authors of publication: Zhou, Li-shan; Feng, Ya-Qing; Bo Gao; Da-xin Shi; Li, Xiao-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o1066 - o1067
• a: 7.706 ± 0.003 Å
• b: 9.007 ± 0.003 Å
• c: 16.213 ± 0.006 Å
• α: 94.985 ± 0.006°
• β: 91.165 ± 0.006°
• γ: 114.879 ± 0.005°
• Cell volume: 1015 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes