Information card for entry 7050969

Structure parameters

• Chemical name: 1,3-cyclohexanedionate, 2,6-diaminopyridinium, 1,3-cyclohexanedione enol, hydrate
• Formula: C16 H24 N4 O5
• Calculated formula: C16 H24 N4 O5
• SMILES: O=C1C=C([O-])CCC1.O=C1C=C(O)CCC1.n1c(N)[nH+]ccc1N.O
• 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: 8.642 ± 0.002 Å
• b: 10.132 ± 0.002 Å
• c: 10.721 ± 0.005 Å
• α: 91.37 ± 0.03°
• β: 92.95 ± 0.02°
• γ: 106.66 ± 0.02°
• Cell volume: 897.4 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0854
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No