Information card for entry 7054714

Structure parameters

• Common name: 0D-118
• 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: 5.0156 ± 0.0005 Å
• b: 6.9262 ± 0.0009 Å
• c: 7.0836 ± 0.0008 Å
• α: 112.956 ± 0.012°
• β: 97.227 ± 0.01°
• γ: 107.388 ± 0.011°
• Cell volume: 207.85 ± 0.05 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No