Information card for entry 7241947

Structure parameters

• Chemical name: 4-methylpyridine pentachlorophenol
• Formula: C12 H8 Cl5 N O
• Calculated formula: C12 H8 Cl5 N O
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c(c1O)Cl.n1ccc(cc1)C
• 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: 3.8385 ± 0.0008 Å
• b: 27.44 ± 0.006 Å
• c: 12.924 ± 0.003 Å
• α: 90°
• β: 95.52 ± 0.03°
• γ: 90°
• Cell volume: 1355 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0933
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections: 0.1567
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9871
• Diffraction radiation wavelength: 0.5159 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No