Information card for entry 7020253

Structure parameters

• Formula: C18 H17 K O9
• Calculated formula: C18 H17 K O9
• SMILES: [K+].O=C(O)/C=C/c1cc(O)c(O)cc1.[O-]C(=O)/C=C/c1cc(O)c(O)cc1.O
• Title of publication: Potassium caffeate/caffeic acid co-crystal: the rat race between the catecholic and carboxylic moieties in an atypical co-crystal.
• Authors of publication: Lombardo, Giuseppe M.; Portalone, Gustavo; Chiacchio, Ugo; Rescifina, Antonio; Punzo, Francesco
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 47
• Pages of publication: 14337 - 14344
• a: 9.7482 ± 0.0007 Å
• b: 10.2754 ± 0.0009 Å
• c: 10.5529 ± 0.0009 Å
• α: 114.473 ± 0.008°
• β: 108.182 ± 0.007°
• γ: 95.313 ± 0.007°
• Cell volume: 883.45 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No