Information card for entry 2204564

Structure parameters

• Chemical name: (4-Fluorobenzoyl)(1H-1,2,4-triazol-1-yl)methyl morpholine-4-carbodithioate
• Formula: C15 H15 F N4 O2 S2
• Calculated formula: C15 H15 F N4 O2 S2
• SMILES: Fc1ccc(C(=O)C(SC(=S)N2CCOCC2)n2ncnc2)cc1
• Title of publication: (4-Fluorobenzoyl)(1<i>H</i>-1,2,4-triazol-1-yl)methyl morpholine-4-carbodithioate
• Authors of publication: Liangzhong Xu; Chongyi Zhu; Yongqi Qin; Guanping Yu; Guodong Si
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2099 - o2100
• a: 7.508 ± 0.002 Å
• b: 7.605 ± 0.002 Å
• c: 16.271 ± 0.003 Å
• α: 79.23 ± 0.03°
• β: 81.42 ± 0.03°
• γ: 68.91 ± 0.03°
• Cell volume: 848.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No