Information card for entry 7101628

Structure parameters

• Common name: 1,3,5 benzene tricarboxylic acid acetic acid solvate
• Chemical name: 1,3,5 benzene tricarboxylic acid acetic acid solvate
• Formula: C29 H22 O20
• Calculated formula: C6.66667 H2 O4.66667
• SMILES: c1(C(=O)O)cc(cc(c1)C(=O)O)C(=O)O.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.O=C(O)C
• Title of publication: Disruption of the hexagonal networks of trimesic acid (benzene-1,3,5-tricarboxylic acid, TMA) by acetic acid.
• Authors of publication: Goldberg, Ilana; Bernstein, Joel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2006
• Journal issue: 2
• Pages of publication: 132 - 134
• a: 15.626 ± 0.003 Å
• b: 16.476 ± 0.003 Å
• c: 16.562 ± 0.003 Å
• α: 118.31 ± 0.03°
• β: 117.91 ± 0.03°
• γ: 91.61 ± 0.03°
• Cell volume: 3141.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2786
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1971
• Weighted residual factors for all reflections included in the refinement: 0.3063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No