Information card for entry 1566512

Structure parameters

• Common name: urea
• Formula: C H4 N2 O
• Calculated formula: C H4 N2 O
• 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: 5.578 ± 0.0006 Å
• b: 5.578 ± 0.0006 Å
• c: 4.686 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 145.8 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0142
• Weighted residual factors for significantly intense reflections: 0.0181
• Weighted residual factors for all reflections included in the refinement: 0.0182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.952
• Diffraction radiation wavelength: 0.5996 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No