Information card for entry 7054717

Structure parameters

• 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 ų
• 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