Information card for entry 2214579

Structure parameters

• Common name: 1,2,3,4-Tetrahydroisoquinolinium hydrogensquarate
• Chemical name: 1,2,3,4-tetrahydroisoquinolinium 2-hydroxy-3,4-dioxocyclobut-1-en-1-olate
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• Title of publication: 1,2,3,4-Tetrahydroisoquinolinium hydrogensquarate
• Authors of publication: Tsonko Kolev; Boris Shivachev; Rosica Petrova; Iliyan Ivanov; Stoyanka Atanasova; Stela Statkova
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3353 - o3354
• a: 8.1456 ± 0.001 Å
• b: 10.936 ± 0.002 Å
• c: 13.6897 ± 0.0012 Å
• α: 77.81 ± 0.02°
• β: 78.17 ± 0.017°
• γ: 74.319 ± 0.013°
• Cell volume: 1133.4 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes