Information card for entry 2022735

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazin-1-ium 2-bromobenzoate hemihydrate
• Formula: C17 H19 Br N3 O4.5
• Calculated formula: C17 H19 Br N3 O4.5
• Title of publication: Syntheses and crystal structures of three salts of 1-(4-nitro-phenyl)-piperazine.
• Authors of publication: Prasad, Holehundi J Shankara; Devaraju, ?; Yathirajan, Hemmige S.; Akkurt, Mehmet; Foro, Sabine; Balerao, Rishik; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 5
• Pages of publication: 423 - 427
• a: 7.257 ± 0.0005 Å
• b: 9.7772 ± 0.0006 Å
• c: 14.202 ± 0.001 Å
• α: 102.101 ± 0.006°
• β: 99.534 ± 0.006°
• γ: 110.981 ± 0.006°
• Cell volume: 887.41 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes