Information card for entry 1518470

Structure parameters

• Common name: 2-piperazine-1-yl-ethyl ammonium tris(hydrogensquarate) monohydrate
• Formula: C18 H21 N3 O13
• Calculated formula: C18 H21 N3 O13
• SMILES: [NH3+]CC[NH+]1CC[NH2+]CC1.O=C1C(=O)C([O-])=C1O.O=C1C([O-])=C(O)C1=O.OC1=C([O-])C(=O)C1=O.O
• Title of publication: Solid-state UV-MALDI mass spectrometric quantitation of fluroxypyr and triclopyr in soil
• Authors of publication: Ivanova, B.; Spiteller, M.
• Journal of publication: Environmental Geochemistry and Health
• Year of publication: 2015
• a: 10.0519 ± 0.0019 Å
• b: 11.0764 ± 0.0019 Å
• c: 19.917 ± 0.003 Å
• α: 90°
• β: 115.105 ± 0.008°
• γ: 90°
• Cell volume: 2008 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2473
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No