Information card for entry 2235750

Structure parameters

• Chemical name: 2,4-Bis[(prop-2-ynyl)oxy]benzaldehyde
• Formula: C13 H10 O3
• Calculated formula: C13 H10 O3
• SMILES: O(c1cc(OCC#C)ccc1C=O)CC#C
• Title of publication: 2,4-Bis[(prop-2-ynyl)oxy]benzaldehyde
• Authors of publication: Esakkiammal, M.; Selvarani, V.; Neelakantan, M. A.; Silambarasan, V.; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2465
• a: 4.9219 ± 0.0002 Å
• b: 16.8705 ± 0.0007 Å
• c: 13.4326 ± 0.0006 Å
• α: 90°
• β: 98.236 ± 0.003°
• γ: 90°
• Cell volume: 1103.87 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes