Information card for entry 1573263

Structure parameters

• Chemical name: 3,5,6-Trichloropyridin-2-ol
• Formula: C5 H2 Cl3 N O
• Calculated formula: C5 H2 Cl3 N O
• SMILES: Clc1c(O)nc(Cl)c(Cl)c1
• Title of publication: 3,5,6-Trichloropyridin-2-ol
• Authors of publication: Vaughn, Tashonda M.; Soheil, Saneei; Ogundele, Olalekan M.; Fronczek, Frank R.; Uppu, Rao M.
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 11
• Pages of publication: x241126
• a: 6.1616 ± 0.0003 Å
• b: 22.3074 ± 0.001 Å
• c: 5.0396 ± 0.0002 Å
• α: 90°
• β: 99.356 ± 0.001°
• γ: 90°
• Cell volume: 683.47 ± 0.05 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No