Information card for entry 2203620

Structure parameters

• Chemical name: 1,2,3,4,4b,4c,6,7,8,9,9b,9c-Dodecachloro-4b,4c,9b,9c- tetrahydrocyclobuta[1,2-a;3,4-a']diindene-5,10-dione
• Formula: C18 Cl12 O2
• Calculated formula: C18 Cl12 O2
• SMILES: Clc1c(Cl)c(Cl)c2c(c1Cl)C(=O)[C@@]1([C@@]2(Cl)[C@]2([C@]1(Cl)c1c(C2=O)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl.Clc1c(Cl)c(Cl)c2c(c1Cl)C(=O)[C@]1([C@]2(Cl)[C@@]2([C@@]1(Cl)c1c(C2=O)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl
• Title of publication: 1,2,3,4,4b,4c,6,7,8,9,9b,9c-Dodecachloro-4b,4c,9b,9c-tetrahydrocyclobuta[1,2-<i>a</i>;3,4-<i>a</i>']diindene-5,10-dione
• Authors of publication: Ying Peng; Su-Yuan Xie; La-Sheng Long; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o762 - o763
• a: 9.0245 ± 0.0018 Å
• b: 18.407 ± 0.004 Å
• c: 13.516 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2245.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes