Information card for entry 2019348

Structure parameters

• Chemical name: 3,3-bis(2-imidazolyl)propionic acid hemihydrate
• Formula: C9 H11 N4 O2.5
• Calculated formula: C9 H11 N4 O2.5
• SMILES: O.O=C([O-])CC(c1[nH]cc[nH+]1)c1ncc[nH]1
• Title of publication: 3,3-Bis(2-imidazolyl)propionic Acid Hemihydrate
• Authors of publication: Gimeno, B.; Sancho, A.; Soto, L.; Legros, J. P.
• Journal of publication: Acta Crystallographica Section C Crystal Structure Communications
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1226
• a: 9.484 ± 0.002 Å
• b: 7.812 ± 0.002 Å
• c: 26.171 ± 0.005 Å
• α: 90°
• β: 94.64 ± 0.03°
• γ: 90°
• Cell volume: 1932.6 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for significantly intense reflections: 2.44
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No