Information card for entry 7210645

Structure parameters

• Formula: C14 H11 Cl F3 N
• Calculated formula: C14 H11 Cl F3 N
• SMILES: [Cl-].FC(F)(F)c1ccc(/C=C/c2cc[nH+]cc2)cc1
• Title of publication: A dual-synthon in pyridinium chloride: formation of ladder-like and columnar motifs through hydrogen bonds and cation‒π interactions
• Authors of publication: Yamada, Shinji; Sako, Nodoka; Okuda, Mai; Hozumi, Atsuko
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 199
• a: 5.0232 ± 0.0003 Å
• b: 7.3643 ± 0.0003 Å
• c: 17.3038 ± 0.0008 Å
• α: 92.657 ± 0.003°
• β: 91.992 ± 0.003°
• γ: 92.424 ± 0.004°
• Cell volume: 638.42 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No