Information card for entry 7050970

Structure parameters

• Chemical name: 5-Methyl-1,3-cyclohexanedionate, 2,6-diaminopyridinium, 5-methyl-1,3-cyclohexanedione enol
• Formula: C19 H27 N3 O4
• Calculated formula: C19 H27 N3 O4
• SMILES: O=C1C=C([O-])CC(C1)C.O=C1C=C(O)CC(C1)C.[nH+]1c(N)cccc1N
• Title of publication: Hydrogen-bonded supramolecular structures in co-crystals of ??- or ??-diketone enols with 2,6-diaminopyridine or 2,4-diaminopyrimidine
• Authors of publication: Bertolasi, Valerio; Pretto, Loretta; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1559
• a: 17.474 ± 0.002 Å
• b: 5.27 ± 0.002 Å
• c: 22.478 ± 0.003 Å
• α: 90°
• β: 110.42 ± 0.01°
• γ: 90°
• Cell volume: 1939.9 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No