Information card for entry 7240632

Structure parameters

• Common name: 3,5-dimethylpyridine 2,3,5,6-tetrachlorophenol
• Chemical name: 3,5-dimethylpyridine 2,3,5,6-tetrachlorophenol
• Formula: C13 H11 Cl4 N O
• Calculated formula: C13 H11 Cl4 N O
• SMILES: Oc1c(c(cc(c1Cl)Cl)Cl)Cl.n1cc(cc(c1)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: 16.428 ± 0.003 Å
• b: 6.0198 ± 0.0012 Å
• c: 14.604 ± 0.003 Å
• α: 90°
• β: 100.02 ± 0.02°
• γ: 90°
• Cell volume: 1422.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0174
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No