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Information card for entry 7054717
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| Coordinates | 7054717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 0D-226 |
|---|---|
| Chemical name | But-2-ynoic acid triclinic polymorph |
| Formula | C4 H4 O2 |
| Calculated formula | C4 H4 O2 |
| SMILES | O=C(O)C#CC |
| Title of publication | Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? |
| Authors of publication | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 5 |
| Pages of publication | 3345 |
| a | 5.0673 ± 0.0008 Å |
| b | 7.0638 ± 0.0013 Å |
| c | 7.163 ± 0.0009 Å |
| α | 113.064 ± 0.016° |
| β | 96.689 ± 0.012° |
| γ | 108.347 ± 0.015° |
| Cell volume | 215.3 ± 0.07 Å3 |
| Cell temperature | 226 ± 2 K |
| Ambient diffraction temperature | 226 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.2071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180101 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47. |
7054717.cif |
| 138806 | 2015-06-07 | cif/ Updating files of 7054714, 7054715, 7054716, 7054717, 7054718, 7054719, 7054720, 7054721, 7054722, 7054723, 7054724 Original log message: Adding full bibliography for 7054714--7054724.cif. |
7054717.cif |
| 133597 | 2015-03-07 | cif/ Adding structures of 7054714, 7054715, 7054716, 7054717, 7054718, 7054719, 7054720, 7054721, 7054722, 7054723, 7054724 via cif-deposit CGI script. |
7054717.cif |
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Users of the data should acknowledge the original authors of the
structural data.