Information card for entry 2003230

Structure parameters

• Common name: o-phenylenedioxy-bis(dimethyl-4-oxahexanoic acid)
• Chemical name: 6,6'-o-phenylenedioxybis(2,2-dimethyl-4-oxahexanoic acid)
• Formula: C20 H30 O8
• Calculated formula: C20 H30 O8
• SMILES: OC(=O)C(COCCOc1ccccc1OCCOCC(C(=O)O)(C)C)(C)C
• Title of publication: Ligands for Application in Coordination Chemistry: Three Dicarboxylic Acids
• Authors of publication: Ferguson, G.; Gallagher, J. F.; McAlees, A. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 454 - 458
• a: 11.321 ± 0.003 Å
• b: 10.782 ± 0.002 Å
• c: 17.916 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2186.9 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P c a n
• Hall space group symbol: -P 2n 2c
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for all reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for significantly intense reflections: 2.04
• Diffraction radiation wavelength: 0.71067 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No