Information card for entry 7214652

Structure parameters

• Formula: C9 H10 F3 N3 O5 S
• Calculated formula: C9 H10 F3 N3 O5 S
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].c1cc(cc[n+]1CC(=O)N)C(=O)N
• Title of publication: Anion-controlled dimerized rectangular, herringbone and tape building blocks by L-shaped diamide-substituted pyridinium salts via N‒H⋯O and C‒H⋯O hydrogen bonding
• Authors of publication: Li, Wei-Liang; Wu, An-Kai; Lee, Kwang-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 6072
• a: 11.6815 ± 0.0004 Å
• b: 12.4142 ± 0.0005 Å
• c: 18.5652 ± 0.0007 Å
• α: 90°
• β: 100.784 ± 0.001°
• γ: 90°
• Cell volume: 2644.71 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No