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Information card for entry 7054724
Preview
Coordinates | 7054724.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1D-298 |
---|---|
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 | 3.9417 ± 0.0012 Å |
b | 7.1096 ± 0.0018 Å |
c | 7.878 ± 0.003 Å |
α | 90° |
β | 100.25 ± 0.03° |
γ | 90° |
Cell volume | 217.25 ± 0.12 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0992 |
Residual factor for significantly intense reflections | 0.0513 |
Weighted residual factors for significantly intense reflections | 0.0987 |
Weighted residual factors for all reflections included in the refinement | 0.1218 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7054724.html
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structural data.