Information card for entry 2013143

Structure parameters

• Formula: C44 H26 O
• Calculated formula: C44 H26 O
• SMILES: c1ccc(cc1)C#Cc1cc(ccc1C#Cc1ccccc1)Oc1ccc(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: 35.483 ± 0.01 Å
• b: 5.8875 ± 0.0015 Å
• c: 15.919 ± 0.005 Å
• α: 90°
• β: 109.932 ± 0.006°
• γ: 90°
• Cell volume: 3126.4 ± 1.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No