Information card for entry 7241949

Structure parameters

• Chemical name: 4-methylpyridine pentachlorophenol
• Formula: C12 H8 Cl5 N O
• Calculated formula: C12 H8 Cl5 N O
• Title of publication: Suppression of isotopic polymorphism
• Authors of publication: Funnell, Nicholas P.; Allan, David R.; Maloney, Andrew G. P.; Smith, Ronald I.; Wilson, Cameron J. G.; Parsons, Simon
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 4
• Pages of publication: 769 - 776
• a: 3.8299 ± 0.0003 Å
• b: 27.522 ± 0.0019 Å
• c: 13.0115 ± 0.0016 Å
• α: 90°
• β: 95.766 ± 0.01°
• γ: 90°
• Cell volume: 1364.6 ± 0.2 ų
• Cell temperature: 80 K
• Ambient diffraction temperature: 80 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: 0.064
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections: 0.1596
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No