Information card for entry 2205656

Structure parameters

• Chemical name: Bis(8-hydroxyquinolinium) squarate
• Formula: C22 H16 N2 O6
• Calculated formula: C22 H16 N2 O6
• SMILES: c1ccc2c(c(ccc2)O)[nH+]1.C1(=O)C(=O)C([O-])=C1[O-].c1ccc2cccc(c2[nH+]1)O
• Title of publication: Bis(8-hydroxyquinolinium) squarate
• Authors of publication: Tonko Kolev; Snezana Sinadinovic-Fiser; Michael Spiteller; William S. Sheldrick; Heike Mayer-Figge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1469 - o1471
• a: 9.578 ± 0.003 Å
• b: 7.3024 ± 0.0017 Å
• c: 25.656 ± 0.005 Å
• α: 90°
• β: 94.83 ± 0.013°
• γ: 90°
• Cell volume: 1788.1 ± 0.8 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1364
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No