Information card for entry 2241123

Structure parameters

• Chemical name: 3-Ethynylbenzoic acid
• Formula: C9 H6 O2
• Calculated formula: C9 H6 O2
• SMILES: OC(=O)c1cc(ccc1)C#C
• Title of publication: Crystal structure of 3-ethynylbenzoic acid
• Authors of publication: Venturini, Chiara; Ratel-Ramond, Nicolas; Gourdon, Andre
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o750 - o751
• a: 3.863 ± 0.0007 Å
• b: 8.3 ± 0.0009 Å
• c: 11.749 ± 0.0001 Å
• α: 101.44°
• β: 93.8°
• γ: 99.83°
• Cell volume: 361.84 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No