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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7054717.html
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Users of the data should acknowledge the original authors of the
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