Information card for entry 4107680

Structure parameters

• Formula: C12 H8 F3 N3 O3 S
• Calculated formula: C12 H8 F3 N3 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.c1cccc2nnc3ccccc3[n+]12
• Title of publication: Mild Synthesis of a Family of Planar Triazinium Cations via Proton-Assisted Cyclization of Pyridyl Containing Azo Compounds and Studies on DNA Intercalation
• Authors of publication: M. Sinan; M. Panda; A. Ghosh; K. Dhara; P. E. Fanwick; D. J. Chattopadhyay; S. Goswami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5185 - 5193
• a: 12.99 ± 0.0009 Å
• b: 16.0879 ± 0.0013 Å
• c: 6.1202 ± 0.0004 Å
• α: 90°
• β: 92.373 ± 0.005°
• γ: 90°
• Cell volume: 1277.91 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No