Information card for entry 7151501

Structure parameters

• Formula: C6 H11 Br N4 S
• Calculated formula: C6 H11 Br N4 S
• SMILES: [Br-].C1N(C2=[NH+]CCN2)C(=S)NC1
• 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: 15.295 ± 0.003 Å
• b: 6.895 ± 0.007 Å
• c: 9.063 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 955.8 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections: 1.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No