Information card for entry 8106524

Structure parameters

• Chemical name: 1-(4,4-Dimethyl-2,6-dithioxo-1,3,5-triazinan-1-yl)-3-(diethylaminocarbonyl)thiourea
• Formula: C11 H20 N6 O S3
• Calculated formula: C11 H20 N6 O S3
• SMILES: S=C(NC(=O)N(CC)CC)NN1C(=S)NC(NC1=S)(C)C
• Title of publication: Crystal structure of 1-(4,4-dimethyl-2,6-dithioxo-1,3,5-triazinan-1-yl)-3-(diethylaminocarbonyl)thiourea, C11H20N6OS3
• Authors of publication: Hussien, Nasry Jassim; Yusoff, Siti Fairus M.; El-Hiti, Gamal A.; Farina, Yang; Al-Jeboori, Mohamad J.; Yousif, Emad
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 325 - 326
• a: 10.0196 ± 0.0017 Å
• b: 13.416 ± 0.002 Å
• c: 13.267 ± 0.002 Å
• α: 90°
• β: 100.658 ± 0.005°
• γ: 90°
• Cell volume: 1752.6 ± 0.5 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No