Information card for entry 7100500

Structure parameters

• Common name: 4,4'dicarboxylicdiphenyl ether
• Formula: C14 H10 O5
• Calculated formula: C14 H10 O5
• SMILES: O=C(O)c1ccc(Oc2ccc(cc2)C(=O)O)cc1
• Title of publication: Correlation between molecular dipole moment and centrosymmetry in some crystalline diphenyl ethers.
• Authors of publication: Archan Dey; Gautam R. Desiraju
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 27.516 ± 0.012 Å
• b: 14.904 ± 0.007 Å
• c: 5.724 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2347.4 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No