Information card for entry 2238971

Structure parameters

• Common name: 1-Piperonylpiperazinium picrate
• Chemical name: 4-(2<i>H</i>-1,3-Benzodioxol-5-ylmethyl)piperazin-1-ium 2,4,6-trinitrophenolate
• Formula: C18 H19 N5 O9
• Calculated formula: C18 H19 N5 O9
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O1c2ccc(CN3CC[NH2+]CC3)cc2OC1
• Title of publication: 1-Piperonylpiperazinium picrate
• 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: 2
• Pages of publication: o208 - o209
• a: 12.0864 ± 0.0002 Å
• b: 6.96981 ± 0.00011 Å
• c: 23.4898 ± 0.0004 Å
• α: 90°
• β: 96.5141 ± 0.0017°
• γ: 90°
• Cell volume: 1966 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes