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Information card for entry 7054720
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| Coordinates | 7054720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1D-154 |
|---|---|
| Chemical name | But-2-ynoic acid |
| Formula | C4 H4 O2 |
| Calculated formula | C4 H4 O2 |
| SMILES | CC#CC(=O)O |
| 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 | 3.8518 ± 0.0005 Å |
| b | 7.0956 ± 0.0005 Å |
| c | 7.7924 ± 0.0009 Å |
| α | 90° |
| β | 100.862 ± 0.012° |
| γ | 90° |
| Cell volume | 209.16 ± 0.04 Å3 |
| Cell temperature | 154 ± 2 K |
| Ambient diffraction temperature | 154 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054720.cif |
| 180101 | 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. |
7054720.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. |
7054720.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. |
7054720.cif |
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Users of the data should acknowledge the original authors of the
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