Information card for entry 2230580

Structure parameters

• Chemical name: 1,7,8,9,10,10-Hexachloro-4-(2-phenylethyl)-4-azatricyclo[5.2.1.0^2,6^]dec- 8-ene-3,5-dione
• Formula: C17 H11 Cl6 N O2
• Calculated formula: C17 H11 Cl6 N O2
• SMILES: [C@]12([C@H]3C(=O)N(C(=O)[C@H]3[C@@](C(=C1Cl)Cl)(C2(Cl)Cl)Cl)CCc1ccccc1)Cl
• Title of publication: 1,7,8,9,10,10-Hexachloro-4-(2-phenylethyl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Authors of publication: Manohar, R.; Harikrishna, M.; Ramanathan, C. R.; SureshKumar, M.; Gunasekaran, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1708
• a: 13.3009 ± 0.0005 Å
• b: 13.6141 ± 0.0005 Å
• c: 11.4912 ± 0.0004 Å
• α: 90°
• β: 111.276 ± 0.004°
• γ: 90°
• Cell volume: 1939 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.723
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes