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Information card for entry 4110047
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| Coordinates | 4110047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178871 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00. |
4110047.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110047.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110047.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110047.cif |
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Users of the data should acknowledge the original authors of the
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