Information card for entry 2242835

Structure parameters

• Common name: Tiiii[C~3~H~7~,CH~3~,C~6~H~5~] mephedrone hydrochloride methanol monosolvate
• Chemical name: Methyl[1-(4-methylphenyl)-1-oxopropan-2-yl]azanium chloride 2,8,14,20-tetrapropyl-5,11,17,23-tetramethyl-6,10:12,16:18,22:24,4-tetrakis(phenylphosphonato-<i>O</i>,<i>O</i>')resorcin[4]arene methanol monosolvate
• Formula: C80 H88 Cl N O14 P4
• Calculated formula: C80 H88 Cl N O14 P4
• Title of publication: Crystal structure of a host‒guest complex between mephedrone hydrochloride and a tetraphosphonate cavitand
• Authors of publication: Biavardi, Elisa; Massera, Chiara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 277 - 283
• a: 17.5353 ± 0.0008 Å
• b: 22.4798 ± 0.0009 Å
• c: 21.2031 ± 0.0009 Å
• α: 90°
• β: 109.455 ± 0.001°
• γ: 90°
• Cell volume: 7880.8 ± 0.6 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes