Information card for entry 2023071

Structure parameters

• Chemical name: 4,4'-Dimethoxybiphenyl-3,3',5,5'-tetracarboxylic acid dihydrate
• Formula: C18 H18 O12
• Calculated formula: C18 H18 O12
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4,4'-di-meth-oxy-biphenyl-3,3',5,5'-tetra-carb-oxy-lic acid dihydrate.
• Authors of publication: Hanauer, Thomas; Seichter, Wilhelm; Mazik, Monika
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 413 - 417
• a: 24.069 ± 0.003 Å
• b: 24.069 ± 0.003 Å
• c: 6.4468 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3734.7 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No