Information card for entry 2108744

Structure parameters

• Formula: C7.5 H10 N3 O4
• Calculated formula: C7.5 H10 N3 O4
• Title of publication: Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt
• Authors of publication: Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 31 - 40
• a: 6.98 ± 0.001 Å
• b: 8.4 ± 0.002 Å
• c: 9.23 ± 0.002 Å
• α: 116.4 ± 0.03°
• β: 101.57 ± 0.03°
• γ: 91.09 ± 0.03°
• Cell volume: 471.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes