Information card for entry 2240677

Structure parameters

• Chemical name: ({4-[(4-Bromophenyl)ethynyl]-3,5-diethylphenyl}ethynyl)triisopropylsilane
• Formula: C29 H37 Br Si
• Calculated formula: C29 H37 Br Si
• SMILES: Brc1ccc(cc1)C#Cc1c(cc(cc1CC)C#C[Si](C(C)C)(C(C)C)C(C)C)CC
• Title of publication: Crystal structure of ({4-[(4-bromophenyl)ethynyl]-3,5-diethylphenyl}ethynyl)triisopropylsilane
• Authors of publication: Shu, Caiyun; Moxey, Graeme J.; Barlow, Adam; Morshedi, Mahbod
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o321 - o322
• a: 14.9043 ± 0.0002 Å
• b: 8.50185 ± 0.00011 Å
• c: 22.6111 ± 0.0003 Å
• α: 90°
• β: 108.279 ± 0.0016°
• γ: 90°
• Cell volume: 2720.57 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes