Information card for entry 1567748

Structure parameters

• Common name: 2-imidizolidinone
• Chemical name: 2-imidizolidinone
• Formula: C3 H6 N2 O
• Calculated formula: C3 H6 N2 O
• SMILES: C1NC(=O)NC1
• Title of publication: Discovery strategy leads to the first melt-castable cocrystal based on an energetic oxidizing salt
• Authors of publication: Bellas, Michael K.; Matzger, Adam J.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 41
• Pages of publication: 12100 - 12106
• a: 9.97 ± 0.0004 Å
• b: 11.8236 ± 0.0005 Å
• c: 13.3559 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1574.41 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No