Information card for entry 4103235

Structure parameters

• Formula: C4 H10 Br1.15 Cl5.85 S Sb
• Calculated formula: C4 H10 Br1.153 Cl5.847 S Sb
• SMILES: [S+](CC)(CC)Br.[Br-][Sb](Cl)(Cl)(Cl)(Cl)Cl.[S+](CC)(CC)Br.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl.[S+](CC)(CC)Br.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl.[S+](CC)(CC)Br.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl.[S+](CC)(CC)Br.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl.[S+](CC)(CC)Br.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl.[S+](CC)(CC)Br.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl
• Title of publication: Simple Reagents for Direct Halonium-Induced Polyene Cyclizations
• Authors of publication: Scott A. Snyder; Daniel S. Treitler; Alexandria P. Brucks
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14303 - 14314
• a: 7.9489 ± 0.0006 Å
• b: 15.3972 ± 0.0011 Å
• c: 13.091 ± 0.0009 Å
• α: 90°
• β: 106.67 ± 0.001°
• γ: 90°
• Cell volume: 1534.88 ± 0.19 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No