Information card for entry 1572951

Structure parameters

• Chemical name: <i>trans</i>-2,5-Dimethylpiperazine-1,4-diium dihydrogen diphosphate
• Formula: C6 H18 N2 O7 P2
• Calculated formula: C6 H18 N2 O7 P2
• SMILES: C1[C@H](C)[NH2+]C[C@H]([NH2+]1)C.OP(=O)([O-])OP(=O)(O)[O-]
• Title of publication: Synthesis and structure of trans-2,5-dimethylpiperazine-1,4-diium dihydrogen diphosphate
• Authors of publication: Mrad, Houda; Elboulali, Adel; Baptiste, Benoît; Akriche, Samah
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1202 - 1205
• a: 10.2557 ± 0.0005 Å
• b: 8.3978 ± 0.0005 Å
• c: 13.7681 ± 0.0007 Å
• α: 90°
• β: 91.422 ± 0.004°
• γ: 90°
• Cell volume: 1185.42 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No