Information card for entry 1546268

Structure parameters

• Common name: 4-Methylpyridinium Pentachlorophenolate
• Formula: C12 H8 Cl5 N O
• Calculated formula: C12 H8 Cl5 N O
• SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[O-].[nH+]1ccc(cc1)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: 7.389 ± 0.008 Å
• b: 8.922 ± 0.008 Å
• c: 12.014 ± 0.012 Å
• α: 69.82 ± 0.03°
• β: 85.61 ± 0.04°
• γ: 76.26 ± 0.04°
• Cell volume: 722.1 ± 1.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0726
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No