Information card for entry 2241025

Structure parameters

• Chemical name: [1,1':3',1''-Terphenyl]-2',3,3''-tricarboxylic acid
• Formula: C21 H14 O6
• Calculated formula: C21 H14 O6
• SMILES: O=C(O)c1c(cccc1c1cc(ccc1)C(=O)O)c1cc(ccc1)C(=O)O
• Title of publication: Crystal structure of [1,1':3',1''-terphenyl]-2',3,3''-tricarboxylic acid
• Authors of publication: Decato, Daniel A.; Berryman, Orion B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o667 - o668
• a: 23.1735 ± 0.0009 Å
• b: 7.248 ± 0.0002 Å
• c: 20.332 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3415 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes