Information card for entry 2007944

Structure parameters

• Common name: 4,4'-dimethylbiphenyl-2,2'-dicarboxylic acid
• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: Cc1ccc(c(c1)C(=O)O)c1ccc(cc1C(=O)O)C
• Title of publication: Hydrogen-Bonded Trimers in 4,4'-Dimethylbiphenyl-2,2'-dicarboxylic Acid
• Authors of publication: Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1887 - 1889
• a: 18.955 ± 0.002 Å
• b: 12.143 ± 0.001 Å
• c: 18.773 ± 0.002 Å
• α: 90°
• β: 103.739 ± 0.006°
• γ: 90°
• Cell volume: 4197.4 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.094
• Goodness-of-fit parameter for significantly intense reflections: 1.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No