Information card for entry 4110048

Structure parameters

• Common name: phenylacetylene, polymorph alpha at 100K
• Chemical name: Ethynylbenzene, polymorph alpha at 100K
• Formula: C8 H6
• Calculated formula: C8 H5.4
• 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: 5.7585 ± 0.0012 Å
• b: 9.1743 ± 0.0018 Å
• c: 15.417 ± 0.003 Å
• α: 77.59 ± 0.03°
• β: 81.62 ± 0.03°
• γ: 80.75 ± 0.03°
• Cell volume: 779.9 ± 0.3 ų
• Cell temperature: 100 ± 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: 0.2622
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.3042
• Weighted residual factors for all reflections included in the refinement: 0.3882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No