Information card for entry 2103721

Structure parameters

• Chemical name: 8-aminoquinolinium . squarate, 1:2
• Formula: C22 H18 N4 O4
• Calculated formula: C22 H18 N4 O4
• SMILES: C1(=O)C(=O)C([O-])=C1[O-].c1ccc2c([nH+]1)c(N)ccc2.c1ccc2c([nH+]1)c(N)ccc2
• 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: 7.209 ± 0.001 Å
• b: 7.861 ± 0.001 Å
• c: 8.443 ± 0.001 Å
• α: 108.07 ± 0.01°
• β: 91.62 ± 0.01°
• γ: 89.83 ± 0.01°
• Cell volume: 454.68 ± 0.1 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: 0.0479
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.1295
• 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