Information card for entry 7014175

Structure parameters

• Formula: C9 H18 F2 N6 O S
• Calculated formula: C9 H18 F2 N6 O S
• SMILES: c1([O-])nc(F)nc(F)n1.[S+](N(C)C)(N(C)C)N(C)C
• Title of publication: Anionic triazine systems.
• Authors of publication: Kingston, Melanie; Chen, Shan-Jia; Lork, Enno; Mews, Rüdiger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 9
• Pages of publication: 1400 - 1404
• a: 11.513 ± 0.014 Å
• b: 9.144 ± 0.008 Å
• c: 13.527 ± 0.003 Å
• α: 90°
• β: 91.35 ± 0.06°
• γ: 90°
• Cell volume: 1424 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No