Information card for entry 2015493

Structure parameters

• Chemical name: 1,4-bis(biphenyl-4-yl)buta-1,3-diyne
• Formula: C28 H18
• Calculated formula: C28 H18
• SMILES: c1ccccc1c1ccc(cc1)C#CC#Cc1ccc(cc1)c1ccccc1
• Title of publication: 1,4-Bis(triisopropylsilyl)buta-1,3-diyne and 1,4-bis(biphenyl-4-yl)buta-1,3-diyne
• Authors of publication: Constable, Edwin C.; Gusmeroli, Deborah; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o505 - o509
• a: 6.6723 ± 0.0002 Å
• b: 11.032 ± 0.0003 Å
• c: 26.0094 ± 0.0007 Å
• α: 90°
• β: 91.2833 ± 0.0014°
• γ: 90°
• Cell volume: 1914.04 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 2
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes