Information card for entry 2219976

Structure parameters

• Common name: 4-phenylethynylphthalicanhydride
• Chemical name: 5-(2-Phenylethynyl)isobenzofuran-1,3-dione
• Formula: C16 H8 O3
• Calculated formula: C16 H8 O3
• SMILES: O1C(=O)c2c(C1=O)ccc(c2)C#Cc1ccccc1
• Title of publication: 5-(2-Phenylethynyl)isobenzofuran-1,3-dione
• Authors of publication: Yang, Mei-Jia; Men, Jian; Ma, Xiao-Yan; Yi, Shi-Xu; Gao, Guo-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2193
• a: 6.998 ± 0.003 Å
• b: 7.518 ± 0.003 Å
• c: 11.683 ± 0.004 Å
• α: 89.06 ± 0.02°
• β: 79.31 ± 0.03°
• γ: 81.04 ± 0.02°
• Cell volume: 596.6 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1695
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes