Information card for entry 1506629

Structure parameters

• Formula: C38 H28 Cl2 Se
• Calculated formula: C38 H28 Cl2 Se
• SMILES: [Se](CCC(=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)/C=C(C#Cc1ccccc1)\c1ccccc1)c1ccccc1
• Title of publication: Enynylation of 2-iodo-4-(phenylchalcogenyl)-1-butenes via intramolecular chelation: approach to the synthesis of conjugated dienynes or trienynes.
• Authors of publication: Shi, Min; Liu, Le-Ping; Tang, Jie
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 3085 - 3088
• a: 9.322 ± 0.003 Å
• b: 28.033 ± 0.01 Å
• c: 25.438 ± 0.009 Å
• α: 90°
• β: 92.491 ± 0.008°
• γ: 90°
• Cell volume: 6641 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2273
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No