Information card for entry 7052477

Structure parameters

• Chemical name: tropolonate, 2,6-diaminopyridinium, hydrate
• Formula: C24 H30 N6 O6
• Calculated formula: C12 H15 N3 O3
• SMILES: O=c1c([O-])ccccc1.[nH+]1c(N)cccc1N.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: 10.376 ± 0.003 Å
• b: 17.697 ± 0.002 Å
• c: 14.647 ± 0.003 Å
• α: 90°
• β: 109.23 ± 0.02°
• γ: 90°
• Cell volume: 2539.5 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No