Information card for entry 4024931

Structure parameters

• Formula: C50 H44 Br4 Cl2 Si2
• Calculated formula: C50 H44 Br4 Cl2 Si2
• SMILES: c1c(ccc(c1)C#CC(=C(\C=C(Br)Br)Cl)/[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C#C/C(=C(C=C(Br)Br)\Cl)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• Title of publication: Synthesis of Hybrid Masked Triyne-Phenylene Axial Rods Containing (E)-β-Chlorovinylsilanes in the π-Conjugated Framework
• Authors of publication: Michael D. Weller; Benson M. Kariuki; Liam R. Cox
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7898 - 7907
• a: 10.5108 ± 0.0003 Å
• b: 20.412 ± 0.0006 Å
• c: 11.4447 ± 0.0003 Å
• α: 90°
• β: 92.583 ± 0.002°
• γ: 90°
• Cell volume: 2452.93 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No