Information card for entry 2243310

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)piperazin-1-ium 2,4,6-trinitrophenolate
• Formula: C17 H19 N5 O8
• Calculated formula: C17 H19 N5 O8
• Title of publication: Crystal structures of the recreational drug <i>N</i>-(4-methoxyphenyl)piperazine (MeOPP) and three of its salts
• Authors of publication: Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Harish Chinthal, Chayanna; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 488 - 495
• a: 8.7568 ± 0.0006 Å
• b: 6.6292 ± 0.0005 Å
• c: 34.024 ± 0.002 Å
• α: 90°
• β: 96.987 ± 0.006°
• γ: 90°
• Cell volume: 1960.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes