Information card for entry 7240633

Structure parameters

• Common name: 2,3,6-trimethylpyridinium 2,3,5,6-tetrachlorophenolate
• Chemical name: 2,3,6-trimethylpyridinium 2,3,5,6-tetrachlorophenolate
• Formula: C14 H13 Cl4 N O
• Calculated formula: C14 H13 Cl4 N O
• SMILES: [O-]c1c(c(cc(c1Cl)Cl)Cl)Cl.[nH+]1c(c(ccc1C)C)C
• Title of publication: Structural diversity of hydrogen-bonded complexes comprising phenol-based and pyridine-based components: NLO properties, crystallographic and spectroscopic studies
• Authors of publication: Bryndal, Iwona; Drozd, Marek; Lis, Tadeusz; Zaręba, Jan Kazimierz; Ratajczak, Henryk
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.673 ± 0.0018 Å
• b: 15.707 ± 0.003 Å
• c: 24.892 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3000 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No