Information card for entry 4507187

Structure parameters

• Chemical name: thiourea monohydrate
• Formula: C H6 N2 O S
• Calculated formula: C H6 N2 O S
• SMILES: S=C(N)N.O
• Title of publication: Pressure-Dependent Formation and Decomposition of Thiourea Hydrates
• Authors of publication: Tomkowiak, Hanna; Olejniczak, Anna; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 121
• a: 5.995 ± 0.002 Å
• b: 8.996 ± 0.01 Å
• c: 7.986 ± 0.004 Å
• α: 90°
• β: 98.63 ± 0.04°
• γ: 90°
• Cell volume: 425.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 600000 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.478
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No