Information card for entry 2011572

Structure parameters

• Chemical name: 1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene-endo-cis-5,6-dicarboxylic acid
• Formula: C9 H4 Cl6 O4
• Calculated formula: C9 H4 Cl6 O4
• SMILES: [C@@H]1(C(=O)O)[C@H](C(=O)O)[C@]2(Cl)C(=C(Cl)[C@@]1(Cl)C2(Cl)Cl)Cl
• Title of publication: Diels‒Alder adducts of maleic anhydride and dienes: new compounds by crystallization
• Authors of publication: Bolte, Michael; Degen, Alexander; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1338 - 1342
• a: 7.499 ± 0.001 Å
• b: 7.924 ± 0.002 Å
• c: 11.873 ± 0.002 Å
• α: 90°
• β: 101.65 ± 0.01°
• γ: 90°
• Cell volume: 691 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes