Information card for entry 2022718

Structure parameters

• Chemical name: Bis[4-(4-nitrophenyl)piperazin-1-ium] bis(4-fluorobenzoate) trihydrate
• Formula: C34 H42 F2 N6 O11
• Calculated formula: C34 H42 F2 N6 O11
• 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: 16.882 ± 0.002 Å
• b: 9.719 ± 0.001 Å
• c: 23.445 ± 0.004 Å
• α: 90°
• β: 104.17 ± 0.01°
• γ: 90°
• Cell volume: 3729.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2405
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes