Information card for entry 1566455

Structure parameters

• Common name: 8-hydroxyquinolinium hydrogen maleate
• Formula: C13 H11 N O5
• Calculated formula: C13 H11 N O5
• Title of publication: Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions
• Authors of publication: Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 286 - 297
• a: 5.3386 ± 0.0001 Å
• b: 9.9878 ± 0.0002 Å
• c: 22.3493 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1191.68 ± 0.04 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.487
• Diffraction radiation wavelength: 0.35307 Å
• Diffraction radiation type: synchrotron
• Duplicate of: 1566454
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No