Information card for entry 7051130

Structure parameters

• Chemical name: N-(3-carboxy-2-pyridyl)aminomethane-1,1-diphosphonic acid
• Formula: C7 H12 N2 O9 P2
• Calculated formula: C7 H12 N2 O9 P2
• SMILES: P(=O)([O-])(O)C(P(=O)(O)O)Nc1[nH+]cccc1C(=O)O.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: 11.128 ± 0.002 Å
• b: 8.248 ± 0.002 Å
• c: 13.527 ± 0.003 Å
• α: 90°
• β: 101.97 ± 0.03°
• γ: 90°
• Cell volume: 1214.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0983
• 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