Information card for entry 2010993

Structure parameters

• Chemical name: pyrrolidin-2,2-diylbis(phosphonic acid)
• Formula: C4 H11 N O6 P2
• Calculated formula: C4 H11 N O6 P2
• SMILES: P(=O)(O)(O)C1(P(=O)([O-])O)[NH2+]CCC1
• Title of publication: Zwitterionic pyrrolidine-2,2-diylbis(phosphonic acid) at 100, 150 and 293K
• Authors of publication: Olive, Gilles; Ellis, Dianne D.; Siri, Didier; Le Moigne, François; Lutz, Martin; Spek, Anthony L.; Tordo, Paul; Reboul, Jean-Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 720 - 722
• a: 6.7397 ± 0.0002 Å
• b: 7.7777 ± 0.0003 Å
• c: 8.5184 ± 0.0003 Å
• α: 78.5397 ± 0.0014°
• β: 85.6376 ± 0.0019°
• γ: 71.8947 ± 0.0018°
• Cell volume: 415.91 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes