Information card for entry 1544226

Structure parameters

• Common name: urea
• Chemical name: urea
• Formula: C H4 N2 O
• Calculated formula: C H4 N2 O
• SMILES: C(=O)(N)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: 3.414 ± 0.003 Å
• b: 7.36 ± 0.008 Å
• c: 4.606 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 115.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 3100000 kPa
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No