Information card for entry 2103718

Structure parameters

• Chemical name: 2-aminopyridinium hydrogen squarate, 1:1
• Formula: C8 H7 N3 O4
• Calculated formula: C8 H7 N3 O4
• SMILES: OC1C(=O)C(=O)C=1[O-].[nH+]1c(nccc1)N
• 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: 8.279 ± 0.001 Å
• b: 10.184 ± 0.001 Å
• c: 5.353 ± 0.002 Å
• α: 99.72 ± 0.02°
• β: 104.05 ± 0.02°
• γ: 87.73 ± 0.01°
• Cell volume: 431.54 ± 0.18 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: 0.0659
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes