Information card for entry 7051129

Structure parameters

• Common name: C5 H13 N O6 P2, H2 O
• Chemical name: N-pyrrolidinemethane-1,1-diphosphonic acid
• Formula: C5 H15 N O7 P2
• Calculated formula: C5 H15 N O7 P2
• SMILES: P(=O)([O-])(O)C(P(=O)(O)O)[NH+]1CCCC1.O
• Title of publication: Molecular organization and solution properties of N-substituted aminomethane-1,1-diphosphonic acids
• Authors of publication: Ewa Matczak-Jon; Wanda Sawka-Dobrowolska; Paweł Kafarski; Veneta Videnova-Adrabińska
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 1447 - 1457
• a: 7.167 ± 0.001 Å
• b: 7.535 ± 0.001 Å
• c: 10.052 ± 0.002 Å
• α: 98.14 ± 0.01°
• β: 99.1 ± 0.01°
• γ: 99.59 ± 0.01°
• Cell volume: 520.6 ± 0.15 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: 0.0374
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No