Information card for entry 1544225

Structure parameters

• Common name: urea
• Chemical name: urea
• Formula: C H4 N2 O
• Calculated formula: C H4 N2 O
• SMILES: NC(=O)N
• Title of publication: H-Bond Breaking in High-Pressure Urea
• Authors of publication: Olejniczak, Anna; Ostrowska, Kinga; Katrusiak, Andrzej
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 35
• Pages of publication: 15761
• a: 3.539 ± 0.0007 Å
• b: 8.234 ± 0.0016 Å
• c: 8.79 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 256.14 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1480000 kPa
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No