Information card for entry 1546270

Structure parameters

• Common name: 4-Methylpyridine Pentachlorophenol
• Formula: C12 H8 Cl5 N O
• Calculated formula: C12 H8 Cl5 N O
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O.c1cc(ccn1)C
• Title of publication: Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering
• Authors of publication: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• a: 7.3857 ± 0.0008 Å
• b: 8.9202 ± 0.001 Å
• c: 12.0227 ± 0.0012 Å
• α: 69.77 ± 0.003°
• β: 85.869 ± 0.003°
• γ: 76.324 ± 0.004°
• Cell volume: 722.1 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No