Information card for entry 8102199

Structure parameters

• Chemical name: 1-(2,3-dimethylphenyl)piperazine dihydrogentriphosphate trihydrate
• Formula: C36 H65 N6 O13 P3
• Calculated formula: C36 H65 N6 O13 P3
• SMILES: P(=O)(O)([O-])OP(=O)([O-])OP(=O)([O-])O.O.O.O.N1(c2c(c(ccc2)C)C)CC[NH2+]CC1.N1(c2c(c(ccc2)C)C)CC[NH2+]CC1.N1(c2c(c(ccc2)C)C)CC[NH2+]CC1
• Title of publication: Crystal structure of 1-(2,3-dimethylphenyl)piperazinium dihydrogentriphosphate trihydrate, [C~12~H~19~N~2~]~3~[H~2~P~3~O~10~] · 3H~2~O
• Authors of publication: Mechergui, Jalloul; Belam, Wahid; Rzaigui, Mohamed
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 4
• Pages of publication: 409 - 411
• a: 15.036 ± 0.003 Å
• b: 7.66 ± 0.002 Å
• c: 20.327 ± 0.004 Å
• α: 96.72 ± 0.02°
• β: 111.05 ± 0.01°
• γ: 78.55 ± 0.02°
• Cell volume: 2138.8 ± 0.8 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: 0.0972
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No