Information card for entry 2211925

Structure parameters

• Chemical name: (1S,4R)-1,2,3,4,7,7-Hexachloro-5,6-bis(chloromethyl)bicyclo[2.2.1]hept-2,5-diene
• Formula: C9 H4 Cl8
• Calculated formula: C9 H4 Cl8
• SMILES: Cl[C@@]12C(=C([C@@](Cl)(C(=C1Cl)Cl)C2(Cl)Cl)CCl)CCl
• Title of publication: (1<i>S</i>,4<i>R</i>)-1,2,3,4,7,7-Hexachloro-5,6-bis(chloromethyl)bicyclo[2.2.1]hepta-2,5-diene
• Authors of publication: Wilson, Zakiya S.; Davila, Alfonso; McLaughlin, Mark L.; Watkins, Steven F.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o303 - o305
• a: 8.518 ± 0.001 Å
• b: 8.518 ± 0.001 Å
• c: 38.236 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes