Information card for entry 2022681

Structure parameters

• Common name: 5-[(3-Carboxyphenoxy)methyl]isophthalic acid
• Chemical name: 5-[(3-Carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid
• Formula: C16 H12 O7
• Calculated formula: C16 H12 O7
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)COc1cccc(c1)C(=O)O
• Title of publication: Cd^II^-based compound as a multi-responsive fluorescent probe for sensing Fe^III^ cations and Cr^VI^ oxyanions
• Authors of publication: An, Yan-Yan; Su, Li-Jun; Zhao, Xin; Yan, Juan-Zhi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 11
• a: 7.4465 ± 0.0004 Å
• b: 8.0745 ± 0.0005 Å
• c: 23.16 ± 0.0013 Å
• α: 90°
• β: 94.31 ± 0.002°
• γ: 90°
• Cell volume: 1388.6 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes