Information card for entry 2103861

Structure parameters

• Chemical name: N,N'-Dimethylpiperazine‒phosphonopropionic acid‒water (1/2/2)
• Formula: C12 H32 N2 O12 P2
• Calculated formula: C12 H32 N2 O12 P2
• Title of publication: Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: 248 - 262
• a: 6.927 ± 0.0002 Å
• b: 20.6027 ± 0.0005 Å
• c: 8.0115 ± 0.0002 Å
• α: 90°
• β: 111.409 ± 0.001°
• γ: 90°
• Cell volume: 1064.47 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes