Information card for entry 1544223

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: 5.589 ± 0.006 Å
• b: 5.589 ± 0.006 Å
• c: 4.68 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 146.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 470000 kPa
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.2434
• Weighted residual factors for all reflections included in the refinement: 0.2572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No