Information card for entry 2108742

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: 6.905 ± 0.0013 Å
• b: 8.394 ± 0.0013 Å
• c: 9.339 ± 0.0006 Å
• α: 117.56 ± 0.012°
• β: 102.07 ± 0.02°
• γ: 89.39 ± 0.015°
• Cell volume: 466.94 ± 0.14 ų
• Cell temperature: 14 ± 2 K
• Ambient diffraction temperature: 14 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes