Information card for entry 4507643

Structure parameters

• Formula: C4 H10 N2 S
• Calculated formula: C4 H10 N2 S
• SMILES: S=C(N(C)C)NC
• Title of publication: Structural, Thermodynamic, and Kinetic Aspects of the Polymorphism of Trimethylthiourea: The Influence of Kinetics on the Transformations between Polymorphs
• Authors of publication: Näther, Christian; Jess, Inke; Jones, Peter G.; Taouss, Christina; Teschmit, Nicole
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1676
• a: 8.5206 ± 0.0003 Å
• b: 7.8048 ± 0.0003 Å
• c: 18.6978 ± 0.0005 Å
• α: 90°
• β: 90.034 ± 0.003°
• γ: 90°
• Cell volume: 1243.43 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No