Information card for entry 7009850

Structure parameters

• Common name: PMDPA
• Chemical name: N-piperidinomethane-1,1-methanediphosphonic acid
• Formula: C6 H15 N O6 P2
• Calculated formula: C6 H15 N O6 P2
• SMILES: P(=O)(O)(O)C(P(=O)(O)[O-])[NH+]1CCCCC1
• Title of publication: Thermodynamics and hydration of the europium complexes of a nitrogen heterocycle methane-1,1-diphosphonic acid
• Authors of publication: Jensen, Mark P.; Beitz, James V.; Rogers, Robin D.; Nash, Kenneth L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 3058
• a: 8.0583 ± 0.0004 Å
• b: 6.4558 ± 0.0003 Å
• c: 18.8222 ± 0.001 Å
• α: 90°
• β: 95.591 ± 0.001°
• γ: 90°
• Cell volume: 974.52 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections: 0.2297
• Weighted residual factors for significantly intense reflections: 0.1973
• Goodness-of-fit parameter for all reflections: 1.166
• Goodness-of-fit parameter for significantly intense reflections: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No