Information card for entry 7151500

Structure parameters

• Formula: C6 H10 N4 S
• Calculated formula: C6 H10 N4 S
• SMILES: N1(C(=S)NCC1)C1=NCCN1
• Title of publication: Reappraising the formation of Jaff�'s base: studies of the treatment of imidazolidine-2-thione with mild oxidising agents
• Authors of publication: Thanyasirikul, Yupa; Pakawatchai, Chaveng; Cole, Marcus L.; Junk, Peter C.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 18
• Pages of publication: 3217
• a: 7.9079 ± 0.0008 Å
• b: 12.48 ± 0.002 Å
• c: 7.7913 ± 0.0007 Å
• α: 90°
• β: 92.89 ± 0.01°
• γ: 90°
• Cell volume: 767.95 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.099
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections: 1.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.327
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No