Information card for entry 2218785

Structure parameters

• Chemical name: (1R,2R,5R,6S,9R,10S,13S,14S,18R)-1,6,7,8,9,14,15,16,17,17,18- Undecachloropentacyclo[12.2.1.1^6,9^.0^2,13^.0^5,10^]octadeca-7,15-diene
• Formula: C18 H13 Cl11
• Calculated formula: C18 H13 Cl11
• SMILES: ClC1=C(Cl)[C@@]2([C@H]([C@@]1(Cl)[C@H]1[C@@H]2CC[C@H]2[C@@H](CC1)[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl
• Title of publication: (1<i>R</i>,2<i>R</i>,5<i>R</i>,6<i>S</i>,9<i>R</i>,10<i>S</i>,13<i>S</i>,14<i>S</i>,18<i>R</i>)-1,6,7,8,9,14,15,16,17,17,18-Undecachloropentacyclo[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: o1250
• a: 13.3129 ± 0.0005 Å
• b: 12.1263 ± 0.0006 Å
• c: 14.7229 ± 0.0007 Å
• α: 90°
• β: 99.505 ± 0.003°
• γ: 90°
• Cell volume: 2344.18 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.1001
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes