Information card for entry 4114293

Structure parameters

• Formula: C20 H18 Cl6
• Calculated formula: C20 H18 Cl6
• SMILES: c1cccc2[C@@H]3CC(CC([C@]43CCC=CC4=C(c12)CC(Cl)Cl)(Cl)Cl)(Cl)Cl.c1cccc2[C@H]3CC(CC([C@@]43CCC=CC4=C(c12)CC(Cl)Cl)(Cl)Cl)(Cl)Cl
• Title of publication: Radical Polymerization Initiated by Bergman Cyclization
• Authors of publication: Joseph D. Rule; Scott R. Wilson; Jeffrey S. Moore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12992 - 12993
• a: 8.317 ± 0.004 Å
• b: 10.069 ± 0.004 Å
• c: 12.645 ± 0.005 Å
• α: 90.143 ± 0.008°
• β: 94.813 ± 0.008°
• γ: 112.329 ± 0.008°
• Cell volume: 975.4 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1578
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No