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Information card for entry 4110049
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Coordinates | 4110049.cif |
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Original paper (by DOI) | HTML |
Common name | phenylacetylene, polymorph alpha at 225 K |
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Chemical name | Ethynylbenzene, polymorph alpha at 225 K |
Formula | C8 H6 |
Calculated formula | C8 H5.6 |
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 | 5.863 ± 0.0012 Å |
b | 9.1863 ± 0.0018 Å |
c | 15.474 ± 0.003 Å |
α | 76.81 ± 0.03° |
β | 81.68 ± 0.03° |
γ | 80.32 ± 0.03° |
Cell volume | 795 ± 0.3 Å3 |
Cell temperature | 225 ± 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 | 0.3585 |
Residual factor for significantly intense reflections | 0.08 |
Weighted residual factors for significantly intense reflections | 0.1772 |
Weighted residual factors for all reflections included in the refinement | 0.3331 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.784 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4110049.html
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