Information card for entry 7054719

Structure parameters

• 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: 3.8248 ± 0.0008 Å
• b: 7.0987 ± 0.0007 Å
• c: 7.7801 ± 0.0009 Å
• α: 90°
• β: 101.058 ± 0.015°
• γ: 90°
• Cell volume: 207.32 ± 0.05 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No