Information card for entry 1546267

Structure parameters

• Common name: 4-Methylpyridinium Pentachlorophenolate
• Formula: C12 H8 Cl5 N O
• Calculated formula: C12 H8 Cl5 N O
• SMILES: [nH+]1ccc(cc1)C.Clc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl
• 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: 7.316 ± 0.006 Å
• b: 8.942 ± 0.008 Å
• c: 11.763 ± 0.009 Å
• α: 70.15 ± 0.04°
• β: 84.67 ± 0.04°
• γ: 76.24 ± 0.04°
• Cell volume: 703 ± 1 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0494
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No