Information card for entry 2022719

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazin-1-ium 3,5-dinitrobenzoate
• Formula: C17 H17 N5 O8
• Calculated formula: C17 H17 N5 O8
• Title of publication: Syntheses, crystal structures and Hirshfeld surface analysis of three salts of 1-(4-nitro-phenyl)-piperazine.
• Authors of publication: Archana, Sreeramapura D.; Foro, Sabine; Yathirajan, Hemmige S.; Kiran Kumar, Haruvegowda; Balerao, Rishik; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 373 - 379
• a: 27.953 ± 0.006 Å
• b: 8.1422 ± 0.0006 Å
• c: 24.657 ± 0.005 Å
• α: 90°
• β: 136.55 ± 0.04°
• γ: 90°
• Cell volume: 3859 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes