Information card for entry 4110047

Structure parameters

• Common name: phenylacetylene, polymorph beta at 1.25 GPa
• Chemical name: Ethynylbenzene, polymorph beta at 1.25 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: 5.6592 ± 0.0011 Å
• b: 8.9711 ± 0.0018 Å
• c: 17.701 ± 0.004 Å
• α: 71.09 ± 0.03°
• β: 82.67 ± 0.03°
• γ: 78.28 ± 0.03°
• Cell volume: 830.6 ± 0.3 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: 0.0857
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No