Information card for entry 2013141

Structure parameters

• Formula: C47 H32
• Calculated formula: C47 H32
• SMILES: C(C)(C)(c1ccc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1)c1cc(c(cc1)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: 6.323 ± 0.003 Å
• b: 14.575 ± 0.004 Å
• c: 19.776 ± 0.004 Å
• α: 69.53 ± 0.03°
• β: 81.2 ± 0.04°
• γ: 79.14 ± 0.04°
• Cell volume: 1669.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No