Information card for entry 7202767

Structure parameters

• Formula: C19 H13 N5 O12
• Calculated formula: C19 H13 N5 O12
• SMILES: C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=O)[O-].C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=O)O.c1cccc[nH+]1
• Title of publication: Proton transfer in hydrogen-bonded pyridine/acid systems: the role of higher aggregation.
• Authors of publication: Balevicius, Vytautas; Bariseviciute, Ruta; Aidas, Kestutis; Svoboda, Ingrid; Ehrenberg, Helmut; Fuess, Hartmut
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 3181 - 3189
• a: 6.86 ± 0.002 Å
• b: 13.404 ± 0.005 Å
• c: 22.474 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2066.5 ± 1.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No