Information card for entry 2013682

Structure parameters

• Chemical name: 1-hydroxy-1-phosphono-3-(1-piperidino)propylidene-1-phosphonate
• Formula: C8 H19 N O7 P2
• Calculated formula: C8 H19 N O7 P2
• SMILES: P(=O)(O)([O-])C(P(=O)(O)O)(O)CC[NH+]1CCCCC1
• Title of publication: Head-to-head dimers in the zwitterion of 1-hydroxy-1-phosphono-3-(1-piperidino)propylidene-1-phosphonate (PHPBP)
• Authors of publication: Fernández, Daniel; Vega, Daniel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o661 - o663
• a: 10.59 ± 0.004 Å
• b: 11.49 ± 0.003 Å
• c: 11.344 ± 0.005 Å
• α: 90°
• β: 116.58 ± 0.03°
• γ: 90°
• Cell volume: 1234.4 ± 0.8 ų
• Cell temperature: 293 ± 2 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: 0.041
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes