Information card for entry 2013142

Structure parameters

• Formula: C44 H26
• Calculated formula: C44 H26
• SMILES: c1ccc(cc1)C#Cc1cc(ccc1C#Cc1ccccc1)c1ccc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Three bis-<i>ortho</i>-diynylarenes (BODA)
• Authors of publication: Perera, K. Prasanna U.; Abboud, Khalil A.; Smith Jr, Dennis W.; Krawiec, Mariusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o107 - o110
• a: 13.299 ± 0.007 Å
• b: 5.229 ± 0.003 Å
• c: 21.196 ± 0.011 Å
• α: 90°
• β: 92.54 ± 0.015°
• γ: 90°
• Cell volume: 1472.5 ± 1.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 2
• 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: 0.178
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No