Information card for entry 2243309

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)piperazin-1-ium 3,5-dinitrobenzoate
• Formula: C18 H20 N4 O7
• Calculated formula: C18 H20 N4 O7
• SMILES: [NH2+]1CCN(CC1)c1ccc(cc1)OC.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-]
• 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: 7.4365 ± 0.0004 Å
• b: 10.6276 ± 0.0006 Å
• c: 13.27 ± 0.0006 Å
• α: 92.238 ± 0.004°
• β: 97.057 ± 0.004°
• γ: 108.618 ± 0.005°
• Cell volume: 982.92 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes