Information card for entry 2022736

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazin-1-ium 2-iodobenzoate hemihydrate
• Formula: C34 H38 I2 N6 O9
• Calculated formula: C34 H38 I2 N6 O9
• 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: 7.3949 ± 0.0006 Å
• b: 9.344 ± 0.0008 Å
• c: 14.498 ± 0.001 Å
• α: 104.967 ± 0.008°
• β: 94.707 ± 0.007°
• γ: 107.43 ± 0.008°
• Cell volume: 909.44 ± 0.14 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: 0.0856
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes