Information card for entry 7014176

Structure parameters

• Formula: C12 H18 F10 N6 S
• Calculated formula: C12 H18 F10 N6 S
• SMILES: C(F)(F)(C1(N=C(F)[N-]C(=N1)C(F)(F)F)C(F)(F)F)F.CN([S+](N(C)C)N(C)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: 9.118 ± 0.001 Å
• b: 11.388 ± 0.002 Å
• c: 9.232 ± 0.001 Å
• α: 90°
• β: 95.11 ± 0.01°
• γ: 90°
• Cell volume: 954.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No