Information card for entry 2217002

Structure parameters

• Chemical name: 1-(2-Chloro-1,3-thiazol-5-ylmethyl)-3,5-dimethyl-2-nitrimino-1,2,3,4,5,6- hexahydro-1,3,5-triazine
• Formula: C9 H13 Cl N6 O2 S
• Calculated formula: C9 H13 Cl N6 O2 S
• SMILES: s1c(Cl)ncc1CN1CN(CN(C1=NN(=O)=O)C)C
• Title of publication: 1-(2-Chloro-1,3-thiazol-5-ylmethyl)-3,5-dimethyl-2-nitrimino-1,2,3,4,5,6-hexahydro-1,3,5-triazine
• Authors of publication: Zhi-Qiang Hu; Xu-Dong Yang; Guang-Wei An; Zhi Yang; Liang-Zhong Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o121 - o121
• a: 32.864 ± 0.007 Å
• b: 6.4063 ± 0.0013 Å
• c: 13.569 ± 0.003 Å
• α: 90°
• β: 110.53 ± 0.03°
• γ: 90°
• Cell volume: 2675.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes