Information card for entry 2239432

Structure parameters

• Common name: 1-Piperonylpiperazinium 4-nitrobenzoate monohydrate
• Chemical name: 1-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-ium 4-nitrobenzoate monohydrate
• Formula: C19 H23 N3 O7
• Calculated formula: C19 H23 N3 O7
• SMILES: O1c2ccc(CN3CC[NH2+]CC3)cc2OC1.O=C([O-])c1ccc(N(=O)=O)cc1.O
• Title of publication: 1-Piperonylpiperazinium 4-nitrobenzoate monohydrate
• Authors of publication: Kavitha, Channappa N.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o270 - o271
• a: 6.0745 ± 0.0005 Å
• b: 12.0617 ± 0.0011 Å
• c: 13.4817 ± 0.001 Å
• α: 92.561 ± 0.007°
• β: 98.753 ± 0.007°
• γ: 93.326 ± 0.007°
• Cell volume: 973.2 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes