Information card for entry 1520660

Structure parameters

• Common name: 5
• Formula: C16 H10 Cl2 I2
• Calculated formula: C16 H10 Cl2 I2
• SMILES: c1(c(cccc1C(=C\I)/Cl)C(=C\I)/Cl)c1ccccc1
• Title of publication: Highly Regio- and Diastereoselective Formation of Tetrasubstituted (Z)-1,2-Dihaloalkenes from the Halogenation of Trimethylsilyl Alkynes with ICl.
• Authors of publication: Sproul, Kyle C.; Chalifoux, Wesley A.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3334 - 3337
• a: 9.0806 ± 0.0004 Å
• b: 15.5457 ± 0.0006 Å
• c: 23.2185 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3277.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No