Information card for entry 7150126

Structure parameters

• Common name: 4,4`-diformylphenyl ether
• Formula: C14 H10 O3
• Calculated formula: C14 H10 O3
• SMILES: O=Cc1ccc(Oc2ccc(cc2)C=O)cc1
• Title of publication: Tuning the size of macrocyclic cavities in trianglimine macrocycles.
• Authors of publication: Kuhnert, Nikolai; Burzlaff, Nicolai; Patel, Chirag; Lopez-Periago, Ana
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1911 - 1921
• a: 12.543 ± 0.006 Å
• b: 7.122 ± 0.003 Å
• c: 12.956 ± 0.006 Å
• α: 90°
• β: 102.4 ± 0.03°
• γ: 90°
• Cell volume: 1130.4 ± 0.9 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.0744
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No