Information card for entry 2108155

Structure parameters

• Formula: C13 H9 N O5
• Calculated formula: C13 H9 N O5
• SMILES: O=C1C(=O)C(O)=C1[O-].[nH+]1c2c(O)cccc2ccc1
• Title of publication: X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal
• Authors of publication: Goel, Sahil; Yadav, Harsh; Sinha, Nidhi; Singh, Budhendra; Bdikin, Igor; Kumar, Binay
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 12 - 23
• a: 5.6052 ± 0.0003 Å
• b: 8.5753 ± 0.0004 Å
• c: 22.881 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1099.8 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No