Information card for entry 2218611

Structure parameters

• Chemical name: (1<i>R</i>,2<i>R</i>,5<i>R</i>,6<i>R</i>,9<i>S</i>,10S,13<i>S</i>,14S)- 1,6,7,8,9,14,15,16,17,17- Decachloropentacyclo[12.2.1.1^6,9^.0^2,13^.0^5,10^]octadeca-7,15-diene
• Formula: C18 H14 Cl10
• Calculated formula: C18 H14 Cl10
• SMILES: Cl[C@]12[C@H]3[C@H](CC[C@H]4[C@@H](CC3)[C@@]3(Cl)C(=C(Cl)[C@]4(Cl)C3)Cl)[C@](Cl)(C(=C1Cl)Cl)C2(Cl)Cl
• Title of publication: (1<i>R</i>,2<i>R</i>,5<i>R</i>,6<i>R</i>,9<i>S</i>,10<i>S</i>,13<i>S</i>,14<i>S</i>)-1,6,7,8,9,14,15,16,17,17-Decachloropentacyclo[12.2.1.1^6,9^.0^2,13^.0^5,10^]octadeca-7,15-diene
• Authors of publication: Riddell, Nicole; McCrindle, Robert; Arsenault, Gilles; Lough, Alan J
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1249
• a: 11.4341 ± 0.0002 Å
• b: 12.9704 ± 0.0003 Å
• c: 15.0389 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2230.34 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes