Information card for entry 2226371

Structure parameters

• Chemical name: 4,4'-(Propane-1,3-diyldioxy)dibenzaldehyde
• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: O=Cc1ccc(OCCCOc2ccc(cc2)C=O)cc1
• Title of publication: 4,4'-(Propane-1,3-diyldioxy)dibenzaldehyde
• Authors of publication: Ali, Qamar; Raza Shah, Muhammad; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1620
• a: 15.3323 ± 0.0015 Å
• b: 4.6173 ± 0.0005 Å
• c: 20.28 ± 0.0019 Å
• α: 90°
• β: 104.783 ± 0.001°
• γ: 90°
• Cell volume: 1388.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes