Information card for entry 2103719

Structure parameters

• Chemical name: 3-aminopyridinium . hydrogen squarate, 1:1
• Formula: C9 H8 N2 O4
• Calculated formula: C9 H8 N2 O4
• SMILES: OC1=C([O-])C(=O)C1=O.[nH+]1cccc(N)c1
• Title of publication: General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals
• Authors of publication: Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 591 - 598
• a: 3.812 ± 0.001 Å
• b: 11.012 ± 0.002 Å
• c: 21.942 ± 0.005 Å
• α: 100.78 ± 0.02°
• β: 91.66 ± 0.02°
• γ: 88.26 ± 0.02°
• Cell volume: 904.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1066
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes