Information card for entry 4110043

Structure parameters

• Common name: phenylacetylene, polymorph beta
• Chemical name: Ethynylbenzene, polymorph beta at 0.4 GPa
• Formula: C8 H6
• Calculated formula: C8 H6
• SMILES: c1(ccccc1)C#C
• Title of publication: Nearly Isostructural Polymorphs of Ethynylbenzene: Resolution of \τbCH...π(arene) and Cooperative \τbCH...π(C\τbC) Interactions by Pressure Freezing
• Authors of publication: Kamil Dziubek; Marcin Podsiadło; Andrzej Katrusiak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12620 - 12621
• a: 5.8187 ± 0.0012 Å
• b: 9.1892 ± 0.0018 Å
• c: 18.204 ± 0.004 Å
• α: 71.03 ± 0.03°
• β: 82.3 ± 0.03°
• γ: 78.49 ± 0.03°
• Cell volume: 899.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No