Information card for entry 7213495

Structure parameters

• Formula: C10 H20 N2 O S
• Calculated formula: C10 H20 N2 O S
• SMILES: S=C(NC(=O)CC(C)C)N(CC)CC
• Title of publication: Synthesis, characterization and thermochemical properties of N-acyl-N′,N′-diethylthioureas
• Authors of publication: Ribeiro da Silva, Manuel A. V.; Ribeiro da Silva, Maria D. M. C.; da Silva, Luís C. M.; Dietze, Frank; Hoyer, Eberhard; Beyer, Lothar; Schröder, Bernd; Damas, Ana M.; Liebman, Joel F.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 2174
• a: 12.402 ± 0.008 Å
• b: 9.568 ± 0.004 Å
• c: 13.15 ± 0.006 Å
• α: 90°
• β: 124.59 ± 0.06°
• γ: 90°
• Cell volume: 1284.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.1229
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No